MiMeDB: Showing metabocard for Nicotinic acid adenine dinucleotide (MMDBc0029580)

Microbial

Plant

Animal

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:33:05 UTC

Update Date

2022-08-31 13:48:56 UTC

Metabolite ID

MMDBc0029580

Metabolite Identification

Common Name

Nicotinic acid adenine dinucleotide

Description

Nicotinic acid adenine dinucleotide phosphate, (NAADP), is a Ca2+-mobilizing second messenger synthesized in response to extracellular stimuli. NAADP binds to and opens Ca2+ channels on intracellular organelles, thereby increasing the intracellular Ca2+ concentration which, in turn, modulates a variety of cellular processes. Structurally, it is a dinucleotide that only differs from the house-keeping enzyme cofactor, NADP by a hydroxyl group (replacing the nicotinamide amino group) and yet this minor modification converts it into the most potent Ca2+-mobilizing second messenger yet described.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305132017222D          

 44 48  0  0  0  0            999 V2000
10014.994110017.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10016.785710017.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.294010019.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.009410018.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.724810019.3353    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10019.448510018.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.312810020.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.138910020.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.161010019.3475    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10020.877710018.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.750010020.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.576110020.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10021.592310019.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.071310017.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.864110017.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.513910018.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.230610019.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.513910018.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.974410019.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.307010018.9440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10022.561910018.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10023.386910018.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10023.641810018.9440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10015.906210019.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.493710018.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10016.318710018.1455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10016.573610018.9301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10025.790310020.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.075810020.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.361310020.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.361210019.3482    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10025.075710018.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.790310019.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.858510020.0595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10013.218810019.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.411910019.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.156910018.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10012.708810018.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.516010018.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10013.770810019.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.524510019.3389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10014.438410020.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.631410020.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10015.238910018.9263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 25  1  1  1  0  0  0
 26  2  1  1  0  0  0
 27  3  1  6  0  0  0
 20 13  1  1  0  0  0
 21 14  1  6  0  0  0
 22 15  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 23 31  1  1  0  0  0
 33 16  1  0  0  0  0
 35 36  2  0  0  0  0
 40 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 34  1  0  0  0  0
 42 43  2  0  0  0  0
 35 43  1  0  0  0  0
 41 42  1  0  0  0  0
 40 41  1  0  0  0  0
 44 41  1  6  0  0  0
 44 25  1  0  0  0  0
 24 44  1  0  0  0  0
M  CHG  1  31   1
M  END

HMDB0001179
     RDKit          3D
Nicotinic acid adenine dinucleotide
 71 75  0  0  0  0  0  0  0  0999 V2000
   10.2915    1.3659    2.3480 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    0.8421    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7455   -0.4431    2.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328   -1.0198    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289   -0.2766    0.8410 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439    0.9773    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862    1.5696    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1949    2.8234    0.6040 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753    3.0090   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515    1.8796   -0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154    1.5119   -1.0546 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0321    1.2378   -0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -0.1822   -0.5885 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1810   -0.5030    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -0.3873    0.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    0.8908    1.0191 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0956    0.5960    2.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    2.3098    1.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    1.0939   -0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -0.2810   -0.1142 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0876    0.1527    0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4913    0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -0.9277   -1.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -0.4011   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   -1.4539   -0.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7134   -0.7392    0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744   -1.4103    0.7045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9763   -0.4607    0.4887 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.1957   -0.8703    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2868   -0.0482    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0837    1.1870    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8081    1.5855   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6376    2.8928   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5181    3.3248   -1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7568    3.7013   -1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7525    0.7411   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346   -2.4114   -0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5498   -3.5483    0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489   -2.6433   -0.6956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0977   -3.7619    0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -0.8230   -1.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3588   -1.4726   -2.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    0.3243   -1.9283 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3933    0.5618   -3.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3651    2.2069    2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2136    0.8547    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486   -2.0349    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    3.9418   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    2.3646   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -0.2389   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    0.2259    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -1.5173    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795    2.8388    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -2.1729   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837   -0.4789   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    0.5796   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -1.7998    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9449   -1.8704    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2951   -1.8737    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2614   -0.3993    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9238    1.8723   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4103    3.8320   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    1.0589   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3958   -1.9488   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527   -4.2650    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268   -2.8730   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836   -3.4025    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -1.5960   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -2.3019   -2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7549    0.1862   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210   -0.2105   -3.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  2  0
 27 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 13 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
  7  2  1  0
 43 11  1  0
 10  6  1  0
 39 25  1  0
 36 28  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  9 48  1  0
 11 49  1  6
 13 50  1  6
 14 51  1  0
 14 52  1  0
 18 53  1  0
 22 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  1
 27 58  1  1
 29 59  1  0
 30 60  1  0
 31 61  1  0
 35 62  1  0
 36 63  1  0
 37 64  1  6
 38 65  1  0
 39 66  1  6
 40 67  1  0
 41 68  1  1
 42 69  1  0
 43 70  1  6
 44 71  1  0
M  CHG  1  28   1
M  END


  Mrv1652305132017222D          

 44 48  0  0  0  0            999 V2000
10014.994110017.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10016.785710017.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.294010019.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.009410018.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.724810019.3353    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10019.448510018.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.312810020.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.138910020.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.161010019.3475    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10020.877710018.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.750010020.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.576110020.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10021.592310019.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.071310017.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.864110017.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.513910018.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.230610019.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.513910018.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.974410019.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.307010018.9440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10022.561910018.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10023.386910018.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10023.641810018.9440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10015.906210019.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.493710018.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10016.318710018.1455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10016.573610018.9301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10025.790310020.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.075810020.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.361310020.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.361210019.3482    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10025.075710018.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.790310019.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.858510020.0595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10013.218810019.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.411910019.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.156910018.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10012.708810018.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.516010018.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10013.770810019.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.524510019.3389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10014.438410020.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.631410020.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10015.238910018.9263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 25  1  1  1  0  0  0
 26  2  1  1  0  0  0
 27  3  1  6  0  0  0
 20 13  1  1  0  0  0
 21 14  1  6  0  0  0
 22 15  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 23 31  1  1  0  0  0
 33 16  1  0  0  0  0
 35 36  2  0  0  0  0
 40 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 34  1  0  0  0  0
 42 43  2  0  0  0  0
 35 43  1  0  0  0  0
 41 42  1  0  0  0  0
 40 41  1  0  0  0  0
 44 41  1  6  0  0  0
 44 25  1  0  0  0  0
 24 44  1  0  0  0  0
M  CHG  1  31   1
M  END
> <DATABASE_ID>
MMDBc0029580

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[N+]4=CC=CC(=C4)C(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1

> <INCHI_KEY>
SENPVEZBRZQVST-HISDBWNOSA-O

> <FORMULA>
C21H27N6O15P2

> <MOLECULAR_WEIGHT>
665.4178

> <EXACT_MASS>
665.100962248

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
58.093266199583226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carboxy-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-9.090120671394176

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.67157044308834

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8026158196205277

> <JCHEM_PKA_STRONGEST_BASIC>
4.032732176587623

> <JCHEM_POLAR_SURFACE_AREA>
312.47

> <JCHEM_REFRACTIVITY>
140.17469999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carboxy-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001179
     RDKit          3D
Nicotinic acid adenine dinucleotide
 71 75  0  0  0  0  0  0  0  0999 V2000
   10.2915    1.3659    2.3480 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    0.8421    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7455   -0.4431    2.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328   -1.0198    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289   -0.2766    0.8410 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439    0.9773    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862    1.5696    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1949    2.8234    0.6040 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753    3.0090   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515    1.8796   -0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154    1.5119   -1.0546 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0321    1.2378   -0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -0.1822   -0.5885 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1810   -0.5030    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -0.3873    0.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    0.8908    1.0191 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0956    0.5960    2.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    2.3098    1.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    1.0939   -0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -0.2810   -0.1142 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0876    0.1527    0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4913    0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -0.9277   -1.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -0.4011   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   -1.4539   -0.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7134   -0.7392    0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744   -1.4103    0.7045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9763   -0.4607    0.4887 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.1957   -0.8703    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2868   -0.0482    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0837    1.1870    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8081    1.5855   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6376    2.8928   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5181    3.3248   -1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7568    3.7013   -1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7525    0.7411   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346   -2.4114   -0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5498   -3.5483    0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489   -2.6433   -0.6956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0977   -3.7619    0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -0.8230   -1.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3588   -1.4726   -2.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    0.3243   -1.9283 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3933    0.5618   -3.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3651    2.2069    2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2136    0.8547    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486   -2.0349    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    3.9418   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    2.3646   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -0.2389   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    0.2259    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -1.5173    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795    2.8388    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -2.1729   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837   -0.4789   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    0.5796   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -1.7998    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9449   -1.8704    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2951   -1.8737    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2614   -0.3993    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9238    1.8723   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4103    3.8320   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    1.0589   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3958   -1.9488   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527   -4.2650    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268   -2.8730   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836   -3.4025    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -1.5960   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -2.3019   -2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7549    0.1862   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210   -0.2105   -3.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  2  0
 27 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 13 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
  7  2  1  0
 43 11  1  0
 10  6  1  0
 39 25  1  0
 36 28  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  9 48  1  0
 11 49  1  6
 13 50  1  6
 14 51  1  0
 14 52  1  0
 18 53  1  0
 22 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  1
 27 58  1  1
 29 59  1  0
 30 60  1  0
 31 61  1  0
 35 62  1  0
 36 63  1  0
 37 64  1  6
 38 65  1  0
 39 66  1  6
 40 67  1  0
 41 68  1  1
 42 69  1  0
 43 70  1  6
 44 71  1  0
M  CHG  1  28   1
M  END

HEADER    PROTEIN                                 13-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-MAY-20         0                                  
HETATM    1  O   UNK     0    8694.6568699.296   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8698.0008699.281   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8698.9498702.759   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8700.2848701.986   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0    8701.6208702.759   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0    8702.9708702.013   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8700.8508704.095   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8702.3938704.095   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0    8704.3018702.782   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0    8705.6388702.013   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8703.5338704.118   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8705.0758704.118   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8706.9728702.782   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8707.8678699.307   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8711.2138699.323   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8716.1598702.036   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8717.4978702.805   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8716.1598700.494   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8709.5528702.934   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8708.3068702.029   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8708.7828700.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8710.3228700.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8710.7988702.029   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8696.3588702.908   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0    8695.5888700.538   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8697.1288700.538   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8697.6048702.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8714.8088704.323   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8713.4758705.093   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8712.1418704.323   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0    8712.1418702.783   0.000  0.00  0.00           N+1
HETATM   32  C   UNK     0    8713.4758702.013   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8714.8088702.783   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0    8688.8038704.111   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0    8691.3428703.284   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8689.8368702.964   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0    8689.3608701.499   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0    8690.3908700.355   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0    8691.8968700.675   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0    8692.3728702.140   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0    8693.7798702.766   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0    8693.6188704.298   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0    8692.1128704.618   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0    8695.1138701.996   0.000  0.00  0.00           C+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3    4   27                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5    9                                                       
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    6   10   11   12                                             
CONECT   10    9   13                                                       
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   10   20                                                       
CONECT   14   21                                                            
CONECT   15   22                                                            
CONECT   16   17   18   33                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   20   23                                                       
CONECT   20   21   19   13                                                  
CONECT   21   20   22   14                                                  
CONECT   22   21   23   15                                                  
CONECT   23   22   19   31                                                  
CONECT   24   27   44                                                       
CONECT   25   26    1   44                                                  
CONECT   26   25   27    2                                                  
CONECT   27   26   24    3                                                  
CONECT   28   29   33                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   23                                                  
CONECT   32   33   31                                                       
CONECT   33   32   28   16                                                  
CONECT   34   36                                                            
CONECT   35   36   40   43                                                  
CONECT   36   35   37   34                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   35   39   41                                                  
CONECT   41   42   40   44                                                  
CONECT   42   43   41                                                       
CONECT   43   42   35                                                       
CONECT   44   41   25   24                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0001179
HETATM    1  N1  UNL     1      10.292   1.366   2.348  1.00  0.00           N  
HETATM    2  C1  UNL     1       9.061   0.842   1.847  1.00  0.00           C  
HETATM    3  N2  UNL     1       8.746  -0.443   2.094  1.00  0.00           N  
HETATM    4  C2  UNL     1       7.633  -1.020   1.604  1.00  0.00           C  
HETATM    5  N3  UNL     1       6.829  -0.277   0.841  1.00  0.00           N  
HETATM    6  C3  UNL     1       7.044   0.977   0.538  1.00  0.00           C  
HETATM    7  C4  UNL     1       8.186   1.570   1.048  1.00  0.00           C  
HETATM    8  N4  UNL     1       8.195   2.823   0.604  1.00  0.00           N  
HETATM    9  C5  UNL     1       7.075   3.009  -0.181  1.00  0.00           C  
HETATM   10  N5  UNL     1       6.352   1.880  -0.233  1.00  0.00           N  
HETATM   11  C6  UNL     1       5.215   1.512  -1.055  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.032   1.238  -0.534  1.00  0.00           O  
HETATM   13  C7  UNL     1       3.856  -0.182  -0.589  1.00  0.00           C  
HETATM   14  C8  UNL     1       3.181  -0.503   0.700  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.810  -0.387   0.422  1.00  0.00           O  
HETATM   16  P1  UNL     1       0.984   0.891   1.019  1.00  0.00           P  
HETATM   17  O3  UNL     1       0.096   0.596   2.154  1.00  0.00           O  
HETATM   18  O4  UNL     1       1.812   2.310   1.185  1.00  0.00           O  
HETATM   19  O5  UNL     1      -0.195   1.094  -0.373  1.00  0.00           O  
HETATM   20  P2  UNL     1      -1.068  -0.281  -0.114  1.00  0.00           P  
HETATM   21  O6  UNL     1      -2.088   0.153   1.000  1.00  0.00           O  
HETATM   22  O7  UNL     1      -0.074  -1.491   0.585  1.00  0.00           O  
HETATM   23  O8  UNL     1      -1.945  -0.928  -1.395  1.00  0.00           O  
HETATM   24  C9  UNL     1      -3.274  -0.401  -1.128  1.00  0.00           C  
HETATM   25  C10 UNL     1      -3.796  -1.454  -0.140  1.00  0.00           C  
HETATM   26  O9  UNL     1      -4.713  -0.739   0.614  1.00  0.00           O  
HETATM   27  C11 UNL     1      -5.874  -1.410   0.704  1.00  0.00           C  
HETATM   28  N6  UNL     1      -6.976  -0.461   0.489  1.00  0.00           N1+
HETATM   29  C12 UNL     1      -8.196  -0.870   0.846  1.00  0.00           C  
HETATM   30  C13 UNL     1      -9.287  -0.048   0.666  1.00  0.00           C  
HETATM   31  C14 UNL     1      -9.084   1.187   0.119  1.00  0.00           C  
HETATM   32  C15 UNL     1      -7.808   1.586  -0.244  1.00  0.00           C  
HETATM   33  C16 UNL     1      -7.638   2.893  -0.859  1.00  0.00           C  
HETATM   34  O10 UNL     1      -6.518   3.325  -1.182  1.00  0.00           O  
HETATM   35  O11 UNL     1      -8.757   3.701  -1.115  1.00  0.00           O  
HETATM   36  C17 UNL     1      -6.753   0.741  -0.050  1.00  0.00           C  
HETATM   37  C18 UNL     1      -5.935  -2.411  -0.415  1.00  0.00           C  
HETATM   38  O12 UNL     1      -6.550  -3.548   0.020  1.00  0.00           O  
HETATM   39  C19 UNL     1      -4.449  -2.643  -0.696  1.00  0.00           C  
HETATM   40  O13 UNL     1      -4.098  -3.762   0.137  1.00  0.00           O  
HETATM   41  C20 UNL     1       4.871  -0.823  -1.317  1.00  0.00           C  
HETATM   42  O14 UNL     1       4.359  -1.473  -2.518  1.00  0.00           O  
HETATM   43  C21 UNL     1       5.688   0.324  -1.928  1.00  0.00           C  
HETATM   44  O15 UNL     1       5.393   0.562  -3.245  1.00  0.00           O  
HETATM   45  H1  UNL     1      10.365   2.207   2.912  1.00  0.00           H  
HETATM   46  H2  UNL     1      11.214   0.855   2.105  1.00  0.00           H  
HETATM   47  H3  UNL     1       7.349  -2.035   1.791  1.00  0.00           H  
HETATM   48  H4  UNL     1       6.809   3.942  -0.683  1.00  0.00           H  
HETATM   49  H5  UNL     1       5.099   2.365  -1.785  1.00  0.00           H  
HETATM   50  H6  UNL     1       2.898  -0.239  -1.345  1.00  0.00           H  
HETATM   51  H7  UNL     1       3.378   0.226   1.520  1.00  0.00           H  
HETATM   52  H8  UNL     1       3.388  -1.517   1.031  1.00  0.00           H  
HETATM   53  H9  UNL     1       1.680   2.839   0.350  1.00  0.00           H  
HETATM   54  H10 UNL     1       0.015  -2.173  -0.137  1.00  0.00           H  
HETATM   55  H11 UNL     1      -3.784  -0.479  -2.103  1.00  0.00           H  
HETATM   56  H12 UNL     1      -3.128   0.580  -0.727  1.00  0.00           H  
HETATM   57  H13 UNL     1      -2.974  -1.800   0.521  1.00  0.00           H  
HETATM   58  H14 UNL     1      -5.945  -1.870   1.697  1.00  0.00           H  
HETATM   59  H15 UNL     1      -8.295  -1.874   1.267  1.00  0.00           H  
HETATM   60  H16 UNL     1     -10.261  -0.399   0.953  1.00  0.00           H  
HETATM   61  H17 UNL     1      -9.924   1.872  -0.028  1.00  0.00           H  
HETATM   62  H18 UNL     1      -9.410   3.832  -0.334  1.00  0.00           H  
HETATM   63  H19 UNL     1      -5.773   1.059  -0.316  1.00  0.00           H  
HETATM   64  H20 UNL     1      -6.396  -1.949  -1.319  1.00  0.00           H  
HETATM   65  H21 UNL     1      -5.953  -4.265   0.320  1.00  0.00           H  
HETATM   66  H22 UNL     1      -4.227  -2.873  -1.737  1.00  0.00           H  
HETATM   67  H23 UNL     1      -4.284  -3.402   1.064  1.00  0.00           H  
HETATM   68  H24 UNL     1       5.492  -1.596  -0.888  1.00  0.00           H  
HETATM   69  H25 UNL     1       4.857  -2.302  -2.700  1.00  0.00           H  
HETATM   70  H26 UNL     1       6.755   0.186  -1.725  1.00  0.00           H  
HETATM   71  H27 UNL     1       5.421  -0.211  -3.834  1.00  0.00           H  
CONECT    1    2   45   46
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   47
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   48
CONECT   10   11
CONECT   11   12   43   49
CONECT   12   13
CONECT   13   14   41   50
CONECT   14   15   51   52
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   53
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   54
CONECT   23   24
CONECT   24   25   55   56
CONECT   25   26   39   57
CONECT   26   27
CONECT   27   28   37   58
CONECT   28   29   29   36
CONECT   29   30   59
CONECT   30   31   31   60
CONECT   31   32   61
CONECT   32   33   36   36
CONECT   33   34   34   35
CONECT   35   62
CONECT   36   63
CONECT   37   38   39   64
CONECT   38   65
CONECT   39   40   66
CONECT   40   67
CONECT   41   42   43   68
CONECT   42   69
CONECT   43   44   70
CONECT   44   71
END

HMDB0001179
     RDKit          3D
Nicotinic acid adenine dinucleotide
 71 75  0  0  0  0  0  0  0  0999 V2000
   10.2915    1.3659    2.3480 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    0.8421    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7455   -0.4431    2.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328   -1.0198    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289   -0.2766    0.8410 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439    0.9773    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862    1.5696    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1949    2.8234    0.6040 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753    3.0090   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515    1.8796   -0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154    1.5119   -1.0546 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0321    1.2378   -0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -0.1822   -0.5885 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1810   -0.5030    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -0.3873    0.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    0.8908    1.0191 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0956    0.5960    2.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    2.3098    1.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    1.0939   -0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -0.2810   -0.1142 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0876    0.1527    0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4913    0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -0.9277   -1.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -0.4011   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   -1.4539   -0.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7134   -0.7392    0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744   -1.4103    0.7045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9763   -0.4607    0.4887 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.1957   -0.8703    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2868   -0.0482    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0837    1.1870    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8081    1.5855   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6376    2.8928   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5181    3.3248   -1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7568    3.7013   -1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7525    0.7411   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346   -2.4114   -0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5498   -3.5483    0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489   -2.6433   -0.6956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0977   -3.7619    0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -0.8230   -1.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3588   -1.4726   -2.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    0.3243   -1.9283 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3933    0.5618   -3.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3651    2.2069    2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2136    0.8547    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486   -2.0349    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    3.9418   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    2.3646   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -0.2389   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    0.2259    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -1.5173    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795    2.8388    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -2.1729   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837   -0.4789   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    0.5796   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -1.7998    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9449   -1.8704    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2951   -1.8737    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2614   -0.3993    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9238    1.8723   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4103    3.8320   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    1.0589   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3958   -1.9488   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527   -4.2650    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268   -2.8730   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836   -3.4025    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -1.5960   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -2.3019   -2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7549    0.1862   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210   -0.2105   -3.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  2  0
 27 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 13 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
  7  2  1  0
 43 11  1  0
 10  6  1  0
 39 25  1  0
 36 28  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  9 48  1  0
 11 49  1  6
 13 50  1  6
 14 51  1  0
 14 52  1  0
 18 53  1  0
 22 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  1
 27 58  1  1
 29 59  1  0
 30 60  1  0
 31 61  1  0
 35 62  1  0
 36 63  1  0
 37 64  1  6
 38 65  1  0
 39 66  1  6
 40 67  1  0
 41 68  1  1
 42 69  1  0
 43 70  1  6
 44 71  1  0
M  CHG  1  28   1
M  END

Synonyms

Value	Source
Deamido-NAD	ChEBI
Deamido-nad+	ChEBI
Deamino-nad+	ChEBI
Nicotinate adenine dinucleotide	Generator
Deamidonicotinamide adenine dinucleoetide	HMDB
NAAD	HMDB
NaADN	HMDB
Adenine-nicotinic acid dinucleotide	HMDB
Deamidodiphosphopyridine nucleotide	HMDB
Desamido NAD	HMDB
Nicotinic acid-adenine dinucleotide	HMDB

Molecular Formula

C₂₁H₂₇N₆O₁₅P₂

Average Mass

665.4178

Monoisotopic Mass

665.100962248

IUPAC Name

1-[(2R,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carboxy-1lambda5-pyridin-1-ylium

Traditional Name

1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carboxy-1lambda5-pyridin-1-ylium

CAS Registry Number

6450-77-7

SMILES

NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[N+]4=CC=CC(=C4)C(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

InChI Identifier

InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1

InChI Key

SENPVEZBRZQVST-HISDBWNOSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(5'->5')-dinucleotides

Sub Class

Not Available

Direct Parent

(5'->5')-dinucleotides

Alternative Parents

Substituents

(5'->5')-dinucleotide
Purine nucleotide sugar
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Nicotinic-acid-nucleotide
Pyridine nucleotide
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Aminopyrimidine
Monoalkyl phosphate
Pyridinium
Pyridine
Organic phosphoric acid derivative
Alkyl phosphate
N-substituted imidazole
Pyrimidine
Imidolactam
Monosaccharide
Phosphoric acid ester
Tetrahydrofuran
Heteroaromatic compound
Azole
Imidazole
Vinylogous amide
Amino acid
Secondary alcohol
Amino acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Alcohol
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Primary amine
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

nicotinic acid dinucleotide (CHEBI:18304 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.88 g/L	ALOGPS
logP	-0.89	ALOGPS
logP	-9.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
pKa (Strongest Basic)	4.03	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	312.47 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	140.17 m³·mol⁻¹	ChemAxon
Polarizability	58.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1202903000-23becb537df72d0e35b9	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000009000-1ae9f4d0896b777b28c3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-0000009000-f1d50bdee2c40a519304	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9730204000-6e772ef6b1bb54fbe399	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000009000-a61b90d48d56a74bb6c8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xr-0100109000-b0e0147bb3637f905fd9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01rt-9300000000-05f34f8e6f2c28916f6d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00r6-0100095000-9ad8a85562aab6dafffd	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00y0-1520194000-13a500ab481c2f4044b7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2911100000-7a5df3987b07b40c3eba	2021-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (retained)	2025-10-23	665.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	501.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	126.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	351.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	352.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	204.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1025.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	791.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	530.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	144.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	323.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	163.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	55.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	512.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	530.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	66.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	248.5
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	707.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	627.6

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_1	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(=O)O)=C1	standard non polar	2025-10-23	876.703
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard non polar	2025-10-23	2325.94
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_3	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	standard non polar	2025-10-23	2332.83
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	1280.95
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_5	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	standard non polar	2025-10-23	436.649
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_6	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	2434.24
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_7	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	2548.81
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	2281.94
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_9	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2609.56
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	standard non polar	2025-10-23	1575.08
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_11	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	2324.76
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_12	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O[Si](C)(C)C)=C1	standard non polar	2025-10-23	1733.0
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_13	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(=O)O)=C1	standard non polar	2025-10-23	-119.586
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_14	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1[N+]1=CC=CC(C(=O)O)=C1	standard non polar	2025-10-23	1533.34
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1598.04
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_16	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard non polar	2025-10-23	2192.54
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_17	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	2377.5
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_18	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O[Si](C)(C)C)[C@H]2O)=C1	standard non polar	2025-10-23	1401.67
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_19	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard non polar	2025-10-23	260.049
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_20	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard non polar	2025-10-23	2134.48
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_21	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1900.69
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_22	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O[Si](C)(C)C)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	standard non polar	2025-10-23	1061.39
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_23	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	standard non polar	2025-10-23	2272.18
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_24	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	standard non polar	2025-10-23	4100.6
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_25	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	standard non polar	2025-10-23	950.562
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_26	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O[Si](C)(C)C)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1288.98
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_27	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	3328.36
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_28	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	2879.77
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_29	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	2010.67
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_30	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	3836.75
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_31	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	standard non polar	2025-10-23	1297.81
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_32	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	standard non polar	2025-10-23	2620.8
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_33	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2274.93
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_34	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	1114.43
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_35	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	2553.82
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_36	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1842.09
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_37	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)[Si](C)(C)C	standard non polar	2025-10-23	2323.49
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_38	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1751.38
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_39	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	1280.75
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_40	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	standard non polar	2025-10-23	1467.52
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_41	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	972.231
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_42	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	508.061
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_43	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1548.19
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_44	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2146.15
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_45	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O[Si](C)(C)C)[C@@H]3O)[C@@H](O)[C@H]2O[Si](C)(C)C)=C1	standard non polar	2025-10-23	546.125
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_46	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	standard non polar	2025-10-23	3711.95
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_47	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	standard non polar	2025-10-23	2477.6
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_48	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	655.356
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_49	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)=C1	standard non polar	2025-10-23	1864.67
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_50	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	1999.0
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_51	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	2238.86
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_52	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	548.717
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_53	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O[Si](C)(C)C)=C1	standard non polar	2025-10-23	1503.47
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_54	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)=C1	standard non polar	2025-10-23	2920.53
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_55	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O[Si](C)(C)C)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	2183.12
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_56	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1[N+]1=CC=CC(C(=O)O)=C1	standard non polar	2025-10-23	2867.7
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_57	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	2189.16
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_58	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	872.677
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_59	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)[C@H](O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(=O)O)=C1	standard non polar	2025-10-23	2844.55
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_60	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard non polar	2025-10-23	2603.66
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_61	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O[Si](C)(C)C)[C@@H]3O)[C@@H](O[Si](C)(C)C)[C@H]2O)=C1	standard non polar	2025-10-23	1564.62
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_62	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard non polar	2025-10-23	1243.32
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_63	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard non polar	2025-10-23	1655.3
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_64	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1734.38
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_65	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)=C1	standard non polar	2025-10-23	1845.56
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_66	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	3889.61
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_67	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	2446.41
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_68	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	2170.02
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_69	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O[Si](C)(C)C)[C@H]2O)=C1	standard non polar	2025-10-23	2076.58
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_70	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)=C1	standard non polar	2025-10-23	558.375
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_71	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O[Si](C)(C)C)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1443.34
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_72	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard non polar	2025-10-23	2375.8
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_73	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	2391.49
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_74	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	2065.44
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_75	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)[C@H](O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard non polar	2025-10-23	1232.74
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_76	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	standard non polar	2025-10-23	2857.2
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_77	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O[Si](C)(C)C)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	standard non polar	2025-10-23	1293.44
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_78	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O[Si](C)(C)C)[C@@H]3O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	standard non polar	2025-10-23	1247.91
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_79	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O[Si](C)(C)C)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1848.38
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_80	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	standard non polar	2025-10-23	3446.31
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_81	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	standard non polar	2025-10-23	626.317
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_82	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O[Si](C)(C)C)=C3)[C@H](O)[C@@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	2169.64
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_83	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	standard non polar	2025-10-23	2742.65
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_84	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O[Si](C)(C)C)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	2522.53
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_85	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O[Si](C)(C)C)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	964.274
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_86	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	standard non polar	2025-10-23	2368.46
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_87	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	3396.84
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_88	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	455.482
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_89	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1846.06
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_90	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	1789.36
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_91	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	2630.89
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_92	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	2249.41
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_93	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	2051.94
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_94	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	standard non polar	2025-10-23	1978.02
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_95	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2101.15
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_96	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2425.8
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_97	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	standard non polar	2025-10-23	1908.14
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_98	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1977.23
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_99	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	2295.46
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_100	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	1073.37
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_1	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(=O)O)=C1	standard polar	2025-10-23	1106.23
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard polar	2025-10-23	983.469
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_3	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	standard polar	2025-10-23	2075.34
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	3632.85
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_5	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	standard polar	2025-10-23	1787.47
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_6	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@H](O)[C@@H]1O	standard polar	2025-10-23	2360.08
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_7	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	2117.83
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	standard polar	2025-10-23	2472.72
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_9	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1769.23
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	standard polar	2025-10-23	1970.19
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_11	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	2297.29
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_12	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O[Si](C)(C)C)=C1	standard polar	2025-10-23	2617.92
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_13	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(=O)O)=C1	standard polar	2025-10-23	3673.41
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_14	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1[N+]1=CC=CC(C(=O)O)=C1	standard polar	2025-10-23	240.636
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O)[C@H]1O	standard polar	2025-10-23	1606.29
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_16	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard polar	2025-10-23	1696.54
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_17	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	2212.42
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_18	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O[Si](C)(C)C)[C@H]2O)=C1	standard polar	2025-10-23	2892.46
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_19	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard polar	2025-10-23	1207.33
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_20	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard polar	2025-10-23	2513.62
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_21	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	1362.66
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_22	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O[Si](C)(C)C)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	standard polar	2025-10-23	600.428
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_23	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	standard polar	2025-10-23	3414.45
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_24	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	standard polar	2025-10-23	1457.75
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_25	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	standard polar	2025-10-23	1889.04
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_26	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O[Si](C)(C)C)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	standard polar	2025-10-23	1175.43
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_27	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2234.01
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_28	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	2022.0
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_29	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	2729.91
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_30	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	2534.52
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_31	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	standard polar	2025-10-23	2515.82
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_32	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	standard polar	2025-10-23	2811.63
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_33	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2265.28
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_34	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	2400.29
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_35	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	standard polar	2025-10-23	2662.31
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_36	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	3274.98
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_37	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)[Si](C)(C)C	standard polar	2025-10-23	1547.58
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_38	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1586.43
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_39	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	1209.58
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_40	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	standard polar	2025-10-23	1363.48
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_41	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1797.55
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_42	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2106.57
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_43	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	2246.18
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_44	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2784.81
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_45	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O[Si](C)(C)C)[C@@H]3O)[C@@H](O)[C@H]2O[Si](C)(C)C)=C1	standard polar	2025-10-23	1821.69
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_46	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	standard polar	2025-10-23	1554.56
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_47	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	standard polar	2025-10-23	2061.67
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_48	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2145.81
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_49	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)=C1	standard polar	2025-10-23	2960.96
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_50	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	955.683
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_51	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	-683.389
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_52	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	1404.93
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_53	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O[Si](C)(C)C)=C1	standard polar	2025-10-23	1766.7
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_54	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)=C1	standard polar	2025-10-23	2039.76
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_55	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O[Si](C)(C)C)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O)[C@H]1O	standard polar	2025-10-23	1744.27
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_56	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1[N+]1=CC=CC(C(=O)O)=C1	standard polar	2025-10-23	511.584
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_57	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	832.189
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_58	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O)[C@H]1O	standard polar	2025-10-23	2657.34
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_59	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)[C@H](O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(=O)O)=C1	standard polar	2025-10-23	2095.03
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_60	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard polar	2025-10-23	1110.59
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_61	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O[Si](C)(C)C)[C@@H]3O)[C@@H](O[Si](C)(C)C)[C@H]2O)=C1	standard polar	2025-10-23	2938.76
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_62	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard polar	2025-10-23	2596.41
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_63	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard polar	2025-10-23	1920.16
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_64	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2229.59
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_65	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)=C1	standard polar	2025-10-23	1285.38
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_66	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	2358.48
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_67	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	-211.868
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_68	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	1935.79
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_69	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O[Si](C)(C)C)[C@H]2O)=C1	standard polar	2025-10-23	2066.19
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_70	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)=C1	standard polar	2025-10-23	3591.54
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_71	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O[Si](C)(C)C)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	1351.81
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_72	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard polar	2025-10-23	4169.62
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_73	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	3699.0
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_74	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	1578.54
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_75	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)[C@H](O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@@H]1O	standard polar	2025-10-23	903.716
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_76	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	standard polar	2025-10-23	-1195.0
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_77	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O[Si](C)(C)C)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	standard polar	2025-10-23	2701.67
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_78	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O[Si](C)(C)C)[C@@H]3O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	standard polar	2025-10-23	2658.75
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_79	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O[Si](C)(C)C)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2449.71
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_80	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	standard polar	2025-10-23	2171.55
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_81	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	standard polar	2025-10-23	1400.93
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_82	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O[Si](C)(C)C)=C3)[C@H](O)[C@@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	1526.53
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_83	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	standard polar	2025-10-23	1983.25
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_84	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O[Si](C)(C)C)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	1074.2
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_85	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O[Si](C)(C)C)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	standard polar	2025-10-23	1768.07
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_86	C[Si](C)(C)OC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	standard polar	2025-10-23	2321.57
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_87	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2761.45
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_88	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1252.61
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_89	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2338.92
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_90	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	2188.88
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_91	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	2393.38
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_92	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	1010.27
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_93	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	395.855
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_94	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	standard polar	2025-10-23	1511.53
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_95	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	1556.23
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_96	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	1463.53
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_97	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	standard polar	2025-10-23	2382.02
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_98	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	4390.65
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_99	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@H](O)[C@@H]1O	standard polar	2025-10-23	1681.45
Gas Chromatography	Nicotinic acid adenine dinucleotide_TMS_100	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(=O)O)=C2)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	1034.38

Biological Properties

Cellular Locations

Cytoplasm
Mitochondria
Nucleus

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191790	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	Unknown	P22413	Homo sapiens
MMDBp0191865	Ectonucleotide pyrophosphatase/phosphodiesterase family member 3	Unknown	O14638	Homo sapiens
MMDBp0192004	Nicotinamide mononucleotide adenylyltransferase 1	Unknown	Q9HAN9	Homo sapiens
MMDBp0192005	Nicotinamide mononucleotide adenylyltransferase 3	Unknown	Q96T66	Homo sapiens
MMDBp0192007	Nicotinamide mononucleotide adenylyltransferase 2	Unknown	Q9BZQ4	Homo sapiens
MMDBp0193879	Glutamine-dependent NAD(+) synthetase	Unknown	Q6IA69	Homo sapiens
MMDBp0194179	Peroxisomal NADH pyrophosphatase NUDT12	Unknown	Q9BQG2	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
NAD Biosynthesis		Escherichia coli Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Mycobacterium marinum M Pseudomonas aeruginosa PA7 Acinetobacter sp. ADP1 Actinobacillus succinogenes 130Z Escherichia coli CFT073 Myxococcus xanthus DK 1622 Ochrobactrum anthropi Bacillus subtilis Pseudomonas stutzeri Klebsiella pneumoniae Bacillus cereus Pseudomonas fluorescens Pf-5 Streptomyces griseus subsp. griseus NBRC 13350 Mycobacterium tuberculosis CDC1551 Bacillus amyloliquefaciens Roseburia intestinalis L1-82 Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Clostridium acetobutylicum ATCC 824 Helicobacter pylori Staphylococcus aureus Haemophilus influenzae Rd KW20 Clostridium perfringens Clostridium sporogenes Rhodospirillum rubrum ATCC 11170 Methanoculleus marisnigri Aromatoleum aromaticum EbN1 Saccharopolyspora erythraea NRRL 2338 Streptomyces avermitilis MA-4680 Shewanella denitrificans OS217 Acidaminococcus fermentans DSM 20731 Acinetobacter baumannii Akkermansia muciniphila ATCC BAA-835 Alistipes finegoldii DSM 17242 Anaerostipes caccae Anaerostipes hadrus Arcobacter butzleri RM4018 Bacillus cereus AH187 (F4810/72) Bacillus halodurans C-125 Alkalihalobacillus pseudofirmus OF4 Bacillus timonensis 10403023 Bacteroides caccae Bacteroides cellulosilyticus Bacteroides eggerthii Bacteroides fragilis Bacteroides fragilis 638R Bacteroides fragilis YCH46 Bacteroides ovatus Bacteroides stercoris Bacteroides stercoris ATCC 43183 Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron VPI-5482 Bacteroides vulgatus Bacteroides xylanisolvens XB1A Bifidobacterium longum DJO10A Blautia hansenii DSM 20583 Blautia obeum ATCC 29174 Brevibacillus brevis NBRC 100599 Campylobacter fetus subsp. fetus 82-40 Clostridium beijerinckii NCIMB 8052 Clostridium botulinum Clostridium perfringens ATCC 13124 Clostridium sticklandii Collinsella aerofaciens Dorea formicigenerans ATCC 27755 Dysgonomonas gadei ATCC BAA-286 Eggerthella lenta DSM 2243 Enterococcus faecalis Enterococcus hirae ATCC 9790 Eubacterium rectale ATCC 33656 Geobacter metallireducens Haemophilus parainfluenzae T3T1 Megamonas hypermegale Methanobrevibacter smithii Methanobrevibacter smithii ATCC 35061 Methylobacterium nodulans Ochrobactrum anthropi ATCC 49188 Ochrobactrum intermedium LMG 3301 Odoribacter splanchnicus DSM 20712 Parabacteroides distasonis Parabacteroides distasonis ATCC 8503 Parabacteroides goldsteinii dnLKV18 Porphyromonas asaccharolytica DSM 20707 Porphyromonas endodontalis ATCC 35406 Porphyromonas gingivalis ATCC 33277 Prevotella intermedia Prevotella ruminicola 23 Roseburia hominis A2-183 Ruminococcus bicirculans Ruminococcus torques L2-14 Pelobacter carbinolicus Thermus thermophilus Burkholderia cepacia Pseudomonas fluorescens Pseudomonas mendocina Pseudomonas putida Pseudomonas syringae Xanthomonas campestris Bradyrhizobium japonicum Mesorhizobium loti Sinorhizobium meliloti Methylococcus capsulatus Neisseria mucosa Acidiphilium cryptum Chromobacterium violaceum Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Vibrio cholerae Vibrio vulnificus Bacteroides uniformis Fusobacterium ulcerans Syntrophomonas wolfei Desulfovibrio salexigens Desulfovibrio piger Capnocytophaga ochracea Capnocytophaga sputigena Rhodopseudomonas palustris Chlorobium phaeobacteroides Ruminococcus albus Staphylococcus epidermidis Deinococcus radiodurans Streptococcus mutans Streptococcus pyogenes Streptococcus equinus Streptococcus uberis Enterococcus gallinarum Bacillus licheniformis Priestia megaterium Bacillus mycoides Bacillus pumilus Bacillus thuringiensis Clostridium butyricum Clostridium kluyveri Lactobacillus helveticus Listeria monocytogenes Cellulomonas flavigena Corynebacterium diphtheriae Corynebacterium glutamicum Mycobacterium avium Methanococcus vannielii Desulfobacterium autotrophicum Methanosphaera stadtmanae Thermotoga neapolitana Xylella fastidiosa Roseobacter denitrificans Staphylococcus lugdunensis Acidothermus cellulolyticus Alistipes putredinis Neisseria subflava Staphylococcus saprophyticus Pelobacter propionicus Caldicellulosiruptor bescii Eubacterium brachy Thiobacillus denitrificans Enterococcus casseliflavus Eubacterium ramulus Eubacterium ventriosum Sulfurimonas denitrificans Veillonella atypica Veillonella dispar Stenotrophomonas maltophilia Actinosynnema mirum Caldicellulosiruptor saccharolyticus Enterococcus cecorum Enterococcus durans Acidimicrobium ferrooxidans Desulfotomaculum reducens Burkholderia vietnamiensis Sodalis glossinidius Methanocaldococcus infernus Enterobacter cancerogenus Methanocaldococcus vulcanius Alloprevotella tannerae Bacillus clausii Bacillus pseudofirmus Methanocaldococcus fervens Methanobrevibacter ruminantium Clostridium methylpentosum Bacillus selenitireducens Achromobacter xylosoxidans Burkholderia multivorans Dorea longicatena Peptacetobacter hiranonis Burkholderia cenocepacia Methylibium petroleiphilum Pelotomaculum thermopropionicum Syntrophobacter fumaroxidans Citrobacter youngae Collinsella stercoris Streptococcus lutetiensis Burkholderia ambifaria Ignicoccus hospitalis Prevotella copri Ilyobacter polytropus Marvinbryantia formatexigens Anaerotruncus colihominis Desulfovibrio magneticus Shewanella denitrificans Methylocella silvestris Bacteroides massiliensis Escherichia albertii Dialister invisus Geobacter bemidjiensis Lactobacillus ultunensis Bacteroides nordii Bacteroides plebeius Phocaeicola coprocola Bacteroides pyogenes Geobacter lovleyi Streptococcus gallolyticus Syntrophus aciditrophicus Bacteroides intestinalis Bacteroides salanitronis Bacteroides fluxus Bacteroides oleiciplenus Bacteroides faecis Agrobacterium tumefaciens Alistipes finegoldii Alistipes shahii Bacteroides helcogenes Bacteroides xylanisolvens Bifidobacterium breve Blautia hansenii Blautia obeum Clostridium beijerinckii Dorea formicigenerans Dysgonomonas gadei Enterococcus faecium Enterococcus hirae Klebsiella variicola Odoribacter splanchnicus Parabacteroides goldsteinii Porphyromonas asaccharolytica Prevotella ruminicola Streptococcus suis Veillonella parvula Granulicatella adiacens Barnesiella intestinihominis Achromobacter xylosoxidans A8 Acinetobacter baumannii SDF Acinetobacter baumannii ACICU Acinetobacter baumannii AB0057 Acinetobacter baumannii AB307-0294 Aeromonas hydrophila subsp. hydrophila ATCC 7966 Agrobacterium tumefaciens str. C58 Arcanobacterium haemolyticum DSM 20595 Bacillus cereus ATCC 10987 Bacillus megaterium QM B1551 Bacillus thuringiensis serovar konkukian str. 97-27 Bacillus licheniformis ATCC 14580 Bacillus clausii KSM-K16 Bacillus amyloliquefaciens FZB42 Bacillus pumilus SAFR-032 Bacillus cereus B4264 Bacillus cereus AH820 Bacillus cereus G9842 Bacillus cereus Q1 Priestia megaterium DSM 319 Bacillus subtilis subsp. spizizenii str. W23 Bacillus amyloliquefaciens DSM 7 Bradyrhizobium japonicum USDA 110 Capnocytophaga ochracea DSM 7271 Citrobacter koseri ATCC BAA-895 Clostridium perfringens str. 13 Clostridium botulinum A str. Hall Clostridium botulinum B1 str. Okra Clostridium botulinum A2 str. Kyoto Clostridium botulinum Ba4 str. 657 Clostridium sticklandii DSM 519 Clostridium sp. SY8519 Clostridium perfringens SM101 Corynebacterium aurimucosum ATCC 700975 Cronobacter sakazakii ATCC BAA-894 Cryptobacterium curtum DSM 15641 Dyadobacter fermentans DSM 18053 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Helicobacter pylori J99 Helicobacter pylori G27 Helicobacter pylori P12 Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Kocuria rhizophila DC2201 Kytococcus sedentarius DSM 20547 Lysinibacillus sphaericus C3-41 Mesorhizobium loti MAFF303099 Methanobrevibacter ruminantium M1 Methanosphaera stadtmanae DSM 3091 Methylobacterium radiotolerans JCM 2831 Methylobacterium populi BJ001 Micrococcus luteus NCTC 2665 Mycobacterium avium subsp. paratuberculosis K-10 Mycobacterium avium 104 Escherichia coli 042 Acinetobacter calcoaceticus PHEA-2 Edwardsiella tarda FL6-60 Porphyromonas gingivalis W83 Proteus mirabilis HI4320 Pseudomonas putida KT2440 Pseudomonas fluorescens Pf0-1 Pseudomonas stutzeri A1501 Pseudomonas fluorescens SBW25 Pseudomonas putida GB-1 Rhizobium leguminosarum bv. viciae 3841 Rhizobium leguminosarum bv. trifolii WSM2304 Rhodococcus erythropolis PR4 Ruminococcus albus 7 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Spirosoma linguale DSM 74 Staphylococcus aureus subsp. aureus Mu50 Staphylococcus aureus subsp. aureus COL Staphylococcus aureus subsp. aureus MRSA252 Staphylococcus epidermidis RP62A Staphylococcus epidermidis ATCC 12228 Staphylococcus haemolyticus JCSC1435 Staphylococcus saprophyticus subsp. saprophyticus ATCC 15305 Staphylococcus aureus subsp. aureus NCTC 8325 Stenotrophomonas maltophilia K279a Stenotrophomonas maltophilia R551-3 Streptococcus mutans UA159 Streptococcus pyogenes MGAS9429 Streptococcus pyogenes NZ131 Streptococcus uberis 0140J Sulfolobus solfataricus P2 Vibrio parahaemolyticus RIMD 2210633 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Aquifex aeolicus Bacteroides cellulosilyticus DSM 14838 Bacteroides eggerthii 1_2_48FAA Bacteroides fluxus YIT 12057 Bacteroides graminisolvens Bacteroides graminisolvens DSM 19988 = JCM 15093 Bacteroides intestinalis DSM 17393 Bacteroides nordii CL02T12C05 Bacteroides oleiciplenus YIT 12058 Bacteroides ovatus ATCC 8483 Bacteroides pyogenes DSM 20611 = JCM 6294 Bacteroides uniformis ATCC 8492 Bacteroides xylanisolvens SD CC 1b Bacteroides sp. 1_1_14 Bacteroides sp. 1_1_30 Bacteroides sp. 2_1_22 Bacteroides sp. 2_2_4 Bacteroides sp. D2 Bacteroides sp. D20 Bacteroides sp. D22 Barnesiella intestinihominis YIT 11860 Butyricimonas virosa Odoribacter laneus YIT 12061 Porphyromonas endodontalis Porphyromonas uenonis 60-3 Alloprevotella tannerae ATCC 51259 Paraprevotella clara YIT 11840 Paraprevotella xylaniphila YIT 11841 Prevotella bivia DSM 20514 Prevotella buccae ATCC 33574 Prevotella denticola Prevotella disiens FB035-09AN Prevotella loescheii DSM 19665 = JCM 12249 = ATCC 15930 Prevotella oralis ATCC 33269 Prevotella pallens ATCC 700821 Prevotella salivae DSM 15606 Prevotella shahii DSM 15611 = JCM 12083 Prevotella timonensis CRIS 5C-B1 Alistipes indistinctus YIT 12060 Alistipes putredinis DSM 17216 Parabacteroides johnsonii DSM 18315 Parabacteroides sp. D13 Tannerella forsythia Bacteroides coprophilus DSM 18228 = JCM 13818 Bacteroides dorei DSM 17855 Spirosoma linguale Chlorobium limicola Cetobacterium somerae ATCC BAA-474 Thermodesulfovibrio yellowstonii Beijerinckia indica Bradyrhizobium elkanii Methylobacterium mesophilicum Methylobacterium mesophilicum SR1.6/6 Rhizobium etli Azorhizobium caulinodans Xanthobacter autotrophicus Burkholderia cepacia GG4 Parasutterella excrementihominis YIT 11859 Sutterella parvirubra Sutterella parvirubra YIT 11816 Neisseria elongata Neisseria elongata subsp. glycolytica ATCC 29315 Neisseria macacae Neisseria macacae ATCC 33926 Neisseria mucosa ATCC 25996 Neisseria subflava NJ9703 Methyloversatilis universalis Methyloversatilis universalis FAM5 Desulfococcus oleovorans Bilophila wadsworthia 3_1_6 Desulfovibrio piger ATCC 29098 Aeromonas caviae Aeromonas media Aeromonas veronii Allochromatium vinosum Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Tatumella ptyseos Tatumella ptyseos ATCC 33301 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Providencia rustigianii DSM 4541 Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Plesiomonas shigelloides 302-73 Legionella pneumophila Aggregatibacter aphrophilus Acinetobacter pittii Acinetobacter haemolyticus Acinetobacter junii SH205 Grimontia hollisae CIP 101886 Vibrio fluvialis Vibrio fluvialis PG41 Vibrio parahaemolyticus Vibrio mimicus Trueperella pyogenes Corynebacterium amycolatum Corynebacterium aurimucosum Corynebacterium tuberculostearicum Corynebacterium tuberculostearicum SK141 Gordonia terrae C-6 Rhodococcus erythropolis Brevibacterium casei Brevibacterium casei S18 Brevibacterium linens Microbacterium oleivorans Kocuria palustris PEL Cellulosimicrobium cellulans Streptomyces avermitilis Thermomonospora curvata Atopobium minutum 10063974 Olsenella profusa F0195 Collinsella intestinalis DSM 13280 Collinsella stercoris DSM 13279 Collinsella tanakaei YIT 12063 Cryptobacterium curtum Slackia exigua ATCC 700122 Slackia piriformis YIT 12062 Bacillus altitudinis Bacillus infantis NRRL B-14911 Bacillus firmus DS1 Lysinibacillus sphaericus Listeria grayi Listeria grayi DSM 20601 Listeria monocytogenes 10403S Aneurinibacillus aneurinilyticus Aneurinibacillus aneurinilyticus ATCC 12856 Paenibacillus lactis 154 Exiguobacterium aurantiacum Granulicatella adiacens ATCC 49175 Granulicatella elegans Granulicatella elegans ATCC 700633 Enterococcus asini ATCC 700915 Enterococcus caccae ATCC BAA-1240 Enterococcus casseliflavus ATCC 12755 Enterococcus cecorum DSM 20682 = ATCC 43198 Enterococcus phoeniculicola ATCC BAA-412 Lactobacillus ultunensis DSM 16047 Lactobacillus hilgardii DSM 20176 = ATCC 8290 Lactobacillus mucosae LM1 Streptococcus equinus ATCC 9812 Streptococcus lutetiensis 033 Clostridium butyricum E4 str. BoNT E BL5262 Clostridium celatum DSM 1785 Clostridium sartagoforme AAU1 Anaerofustis stercorihominis Anaerofustis stercorihominis DSM 17244 Eubacterium ramulus ATCC 29099 Eubacterium ventriosum ATCC 27560 [Eubacterium] cellulosolvens 6 Pseudoramibacter alactolyticus ATCC 23263 Anaerostipes caccae DSM 14662 Dorea longicatena DSM 13814 Clostridium asparagiforme DSM 15981 [Clostridium] bolteae ATCC BAA-613 Clostridium citroniae WAL-17108 [Clostridium] hylemonae DSM 15053 [Clostridium] symbiosum WAL-14163 [Ruminococcus] gnavus ATCC 29149 [Ruminococcus] lactaris ATCC 29176 Roseburia inulinivorans DSM 16841 Peptostreptococcus stomatis DSM 17678 Anaerotruncus colihominis DSM 17241 Flavonifractor plautii ATCC 29863 Pseudoflavonifractor capillosus ATCC 29799 Ruminococcus callidus ATCC 27760 [Eubacterium] siraeum DSM 15702 Eubacterium brachy ATCC 33089 Bulleidia extructa Bulleidia extructa W1219 [Clostridium] innocuum 2959 Kandleria vitulina Kandleria vitulina DSM 20405 Solobacterium moorei F0204 Phascolarctobacterium succinatutens YIT 12067 Dialister invisus DSM 15470 Megasphaera elsdenii Veillonella atypica ACS-049-V-Sch6 Veillonella dispar ATCC 17748 Peptoniphilus harei ACS-146-V-Sch2b Peptoniphilus indolicus ATCC 29427 Halococcus morrhuae DSM 1307 Halococcus morrhuae Streptomyces coelicolor A3(2) Ralstonia eutropha H16 Xanthomonas campestris pv. campestris str. ATCC 33913 Xanthomonas campestris pv. campestris str. B100 Xanthomonas campestris pv. campestris str. 8004 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Corynebacterium glutamicum ATCC 13032 Clostridioides difficile 630 Clostridioides difficile NAP08 Shewanella frigidimarina NCIMB 400 Bacillus cytotoxicus NVH 391-98 Bifidobacterium longum subsp. infantis Eggerthella sp. YY7918 Lachnoclostridium phytofermentans ISDg Streptococcus parasanguinis ATCC 15912 Streptococcus parasanguinis FW213 Acidimicrobium ferrooxidans DSM 10331 Acidothermus cellulolyticus 11B Alicyclobacillus acidocaldarius subsp. acidocaldarius DSM 446 Alkaliphilus metalliredigens QYMF Alkaliphilus oremlandii OhILAs Amycolatopsis mediterranei U32 Anoxybacillus flavithermus WK1 Arthrobacter sp. FB24 Arthrobacter aurescens TC1 Arthrobacter chlorophenolicus A6 Bacillus selenitireducens MLS10 Beutenbergia cavernae DSM 12333 Butyrivibrio proteoclasticus B316 Caldicellulosiruptor bescii DSM 6725 Candidatus Desulforudis audaxviator MP104C Carboxydothermus hydrogenoformans Z-2901 Catenulispora acidiphila DSM 44928 Cellulomonas flavigena DSM 20109 Clavibacter michiganensis subsp. michiganensis NCPPB 382 Clostridium tetani E88 Clostridium novyi NT Clostridium thermocellum ATCC 27405 Clostridium kluyveri DSM 555 Clostridium kluyveri NBRC 12016 Clostridium cellulolyticum H10 Conexibacter woesei DSM 14684 Corynebacterium jeikeium K411 Corynebacterium glutamicum R Corynebacterium urealyticum DSM 7109 Corynebacterium resistens DSM 45100 Dehalococcoides sp. CBDB1 Deinococcus radiodurans R1 Deinococcus geothermalis DSM 11300 Deinococcus proteolyticus MRP Desulfotomaculum reducens MI-1 Exiguobacterium sibiricum 255-15 Exiguobacterium sp. AT1b Frankia alni ACN14a Frankia sp. EuI1c Geobacillus kaustophilus HTA426 Geobacillus thermodenitrificans NG80-2 Gordonia bronchialis DSM 43247 Intrasporangium calvum DSM 43043 Jonesia denitrificans DSM 20603 Kineococcus radiotolerans SRS30216 Kribbella flavida DSM 17836 Listeria innocua Clip11262 Listeria welshimeri serovar 6b str. SLCC5334 Macrococcus caseolyticus JCSC5402 Meiothermus ruber DSM 1279 Mycobacterium bovis AF2122/97 Mycobacterium ulcerans Agy99 Mycobacterium vanbaalenii PYR-1 Mycobacterium bovis BCG str. Pasteur 1173P2 Mycobacterium tuberculosis H37Ra Mycobacterium abscessus ATCC 19977 Mycobacterium sp. Spyr1 Mycobacterium sp. JDM601 Mycobacterium canettii CIPT 140010059 Nakamurella multipartita DSM 44233 Natranaerobius thermophilus JW/NM-WN-LF Nocardia farcinica IFM 10152 Nocardioides sp. JS614 Corynebacterium diphtheriae NCTC 13129 Oceanobacillus iheyensis HTE831 Caldicellulosiruptor saccharolyticus DSM 8903 Dictyoglomus turgidum DSM 6724 Bacillus tusciae DSM 2912 Thermobaculum terrenum ATCC BAA-798 Pelotomaculum thermopropionicum SI Pseudonocardia dioxanivorans CB1190 Renibacterium salmoninarum ATCC 33209 Rhodococcus opacus B4 Rhodococcus jostii RHA1 Rhodococcus equi 103S Saccharomonospora viridis DSM 43017 Salinispora tropica CNB-440 Sanguibacter keddieii DSM 10542 Slackia heliotrinireducens DSM 20476 Sphaerobacter thermophilus DSM 20745 Stackebrandtia nassauensis DSM 44728 Staphylococcus carnosus subsp. carnosus TM300 Streptococcus suis BM407 Streptococcus gallolyticus UCN34 Streptomyces scabiei 87.22 Streptomyces violaceusniger Tu 4113 Streptosporangium roseum DSM 43021 Symbiobacterium thermophilum IAM 14863 Thermoanaerobacter sp. X514 Thermoanaerobacter pseudethanolicus ATCC 33223 Thermoanaerobacter italicus Ab9 Thermoanaerobacterium thermosaccharolyticum DSM 571 Thermobispora bispora DSM 43833 Thermomonospora curvata DSM 43183 Tsukamurella paurometabola DSM 20162 Xylanimonas cellulosilytica DSM 15894 Aspergillus nomiae NRRL 13137 Aspergillus novofumigatus Aspergillus novofumigatus IBT 16806 Aspergillus phoenicis Aspergillus ruber Aspergillus sclerotioniger Aspergillus glaucus Aspergillus aculeatus ATCC 16872 Aspergillus leporis Aspergillus niger ATCC 1015 Aspergillus terreus NIH2624 Aspergillus wentii Aspergillus clavatus NRRL 1 Aspergillus fischeri NRRL 181 Aspergillus fumigatus A1163 Aspergillus fumigatus Af293 Aspergillus calidoustus Aspergillus nidulans FGSC A4 Aspergillus taichungensis Aspergillus tamarii Aspergillus thermomutatus Aspergillus tubingensis Aspergillus violaceofuscus Aspergillus viridinutans Penicillium brasilianum Penicillium brevicompactum Penicillium canescens Penicillium chermesinum Penicillium citrinum Penicillium concentricum Penicillium daleae Penicillium griseofulvum Penicillium hordei Penicillium italicum Penicillium nalgiovense Penicillium oxalicum Penicillium polonicum Penicillium roqueforti FM164 Penicillium solitum Penicillium steckii Penicillium thymicola Penicillium vulpinum Trichoderma arundinaceum Trichoderma asperellum Trichoderma atroviride IMI 206040 Trichoderma citrinoviride Trichoderma harzianum Trichoderma longibrachiatum Trichoderma parareesei Trichoderma reesei QM6a Trichoderma virens Trichoderma virens Gv29-8 Fusarium acutatum Fusarium fujikuroi IMI 58289 Fusarium mangiferae Fusarium nygamai Fusarium proliferatum ET1 Fusarium subglutinans Fusarium verticillioides 7600 Fusarium heterosporum Fusarium equiseti Fusarium oxysporum Fo5176 Fusarium oxysporum f. sp. lycopersici 4287 Fusarium austroamericanum Fusarium graminearum PH-1 Fusarium poae Fusarium pseudograminearum CS3096 Fusarium sporotrichioides Fusarium vanettenii Fusarium vanettenii 77-13-4 Fusarium tricinctum Mycolicibacterium fortuitum subsp. fortuitum DSM 46621 = ATCC 6841 Rhodococcus hoagii ATCC 33707 Acidipropionibacterium acidipropionici ATCC 4875 Cutibacterium granulosum DSM 20700 Anaerobutyricum hallii DSM 3353 Bacteroides helcogenes P 36-108 Bacteroides salanitronis DSM 18170 Klebsiella aerogenes KCTC 2190 Halanaerobium hydrogeniformans Acaryochloris marina MBIC11017 Acidiphilium cryptum JF-5 Acidiphilium multivorum AIU301 Acidobacterium capsulatum ATCC 51196 Aeromonas salmonicida subsp. salmonicida A449 Agrobacterium vitis S4 Agrobacterium radiobacter K84 Alcanivorax borkumensis SK2 Vibrio fischeri MJ11 Aliivibrio salmonicida LFI1238 Alkalilimnicola ehrlichii MLHE-1 Anabaena variabilis ATCC 29413 Anaeromyxobacter dehalogenans 2CP-C Anaeromyxobacter sp. Fw109-5 Anaeromyxobacter sp. K Anaeromyxobacter dehalogenans 2CP-1 Aquifex aeolicus VF5 Arcobacter nitrofigilis DSM 7299 Azorhizobium caulinodans ORS 571 Azotobacter vinelandii DJ Mannheimia succiniciproducens MBEL55E Beijerinckia indica subsp. indica ATCC 9039 Brachyspira hyodysenteriae WA1 Brachyspira murdochii DSM 12563 Bradyrhizobium sp. ORS278 Bradyrhizobium sp. BTAi1 Burkholderia mallei ATCC 23344 Burkholderia pseudomallei 1710b Burkholderia sp. 383 Burkholderia ambifaria AMMD Burkholderia mallei NCTC 10229 Burkholderia pseudomallei 1106a Burkholderia vietnamiensis G4 Burkholderia cenocepacia MC0-3 Burkholderia ambifaria MC40-6 Burkholderia cenocepacia J2315 Candidatus Azobacteroides pseudotrichonymphae genomovar. CFP2 Candidatus Koribacter versatilis Ellin345 Capnocytophaga canimorsus Cc5 Cellulophaga algicola DSM 14237 Clostridium lentocellum DSM 5427 Cellvibrio japonicus Ueda107 Cellvibrio gilvus ATCC 13127 Chitinophaga pinensis DSM 2588 Chlorobium tepidum TLS Chlorobium phaeobacteroides DSM 266 Chlorobium limicola DSM 245 Chloroflexus aurantiacus J-10-fl Chloroflexus aggregans DSM 9485 Chloroherpeton thalassium ATCC 35110 Chromohalobacter salexigens DSM 3043 Citrobacter rodentium ICC168 Colwellia psychrerythraea 34H Coprothermobacter proteolyticus DSM 5265 Cronobacter turicensis z3032 Cupriavidus taiwanensis LMG 19424 Cupriavidus necator N-1 Cyanothece sp. ATCC 51142 Cyanothece sp. PCC 8801 Cyanothece sp. PCC 7424 Dehalococcoides sp. VS Deinococcus deserti VCD115 Desulfitobacterium hafniense Y51 Desulfitobacterium hafniense DCB-2 Desulfobacterium autotrophicum HRM2 Desulfococcus oleovorans Hxd3 Desulfomicrobium baculatum DSM 4028 Desulfovibrio vulgaris str. Hildenborough Desulfovibrio vulgaris DP4 Desulfovibrio magneticus RS-1 Desulfovibrio salexigens DSM 2638 Dickeya dadantii Ech703 Dickeya zeae Ech1591 Dickeya dadantii Ech586 Dickeya dadantii 3937 Dinoroseobacter shibae DFL 12 Edwardsiella ictaluri 93-146 Enterobacter sp. 638 Enterobacter cloacae SCF1 Erwinia tasmaniensis Et1/99 Erwinia amylovora CFBP1430 Erwinia billingiae Eb661 Erythrobacter litoralis HTCC2594 Ferrimonas balearica DSM 9799 Fervidobacterium nodosum Rt17-B1 Flavobacterium psychrophilum JIP02/86 Geobacter metallireducens GS-15 Geobacter uraniireducens Rf4 Geobacter lovleyi SZ Geobacter bemidjiensis Bem Geobacter sp. FRC-32 Geobacter sp. M18 Gloeobacter violaceus PCC 7421 Gluconacetobacter diazotrophicus PAl 5 Gramella forsetii KT0803 Granulibacter bethesdensis CGDNIH1 Hahella chejuensis KCTC 2396 Haliangium ochraceum DSM 14365 Halorhabdus utahensis DSM 12940 Halorhodospira halophila SL1 Haloterrigena turkmenica DSM 5511 Halothermothrix orenii H 168 Halothiobacillus neapolitanus c2 Helicobacter acinonychis str. Sheeba Helicobacter pylori B8 Heliobacterium modesticaldum Ice1 Herpetosiphon aurantiacus DSM 785 Hydrogenobacter thermophilus TK-6 Hyphomonas neptunium ATCC 15444 Idiomarina loihiensis L2TR Ignicoccus hospitalis KIN4/I Ilyobacter polytropus DSM 2926 Jannaschia sp. CCS1 Janthinobacterium sp. Marseille Klebsiella pneumoniae 342 Kosmotoga olearia TBF 19.5.1 Leadbetterella byssophila DSM 17132 Legionella pneumophila subsp. pneumophila str. Philadelphia 1 Legionella pneumophila str. Lens Legionella longbeachae NSW150 Leifsonia xyli subsp. xyli str. CTCB07 Magnetospirillum magneticum AMB-1 Maricaulis maris MCS10 Marinobacter aquaeolei VT8 Marinomonas mediterranea MMB-1 Marinomonas posidonica IVIA-Po-181 Meiothermus silvanus DSM 9946 Methanocaldococcus fervens AG86 Methanocaldococcus vulcanius M7 Methanocaldococcus infernus ME Methanococcus vannielii SB Methanoculleus marisnigri JR1 Methylibium petroleiphilum PM1 Methylobacterium chloromethanicum CM4 Methylobacterium nodulans ORS 2060 Methylobacterium extorquens AM1 Methylobacterium extorquens DM4 Methylocella silvestris BL2 Microbacterium testaceum StLB037 Microcystis aeruginosa NIES-843 Natrialba magadii ATCC 43099 Nitratiruptor sp. SB155-2 Nitrobacter hamburgensis X14 Nitrosococcus oceani ATCC 19707 Candidatus Korarchaeum cryptofilum OPF8 Nostoc sp. PCC 7120 Novosphingobium aromaticivorans DSM 12444 Geobacter sulfurreducens PCA Xanthomonas axonopodis pv. citri str. 306 Chromobacterium violaceum ATCC 12472 Bdellovibrio bacteriovorus HD100 Thermus thermophilus HB27 Sodalis glossinidius str. 'morsitans' Synechococcus sp. JA-2-3B'a(2-13) Syntrophomonas wolfei subsp. wolfei str. Goettingen Magnetococcus sp. MC-1 Candidatus Ruthia magnifica str. Cm (Calyptogena magnifica) Sorangium cellulosum 'So ce 56' Opitutus terrae PB90-1 Leptospira biflexa serovar Patoc strain 'Patoc 1 (Paris)' Elusimicrobium minutum Pei191 Alteromonas macleodii str. 'Deep ecotype' Thermodesulfovibrio yellowstonii DSM 11347 Dictyoglomus thermophilum H-6-12 Gemmatimonas aurantiaca T-27 Thermanaerovibrio acidaminovorans DSM 6589 Deferribacter desulfuricans SSM1 Denitrovibrio acetiphilus DSM 12809 Calditerrivibrio nitroreducens DSM 19672 Thermus scotoductus SA-01 Rhodobacter capsulatus SB1003 Pantoea ananatis LMG 20103 Paracoccus denitrificans PD1222 Parvibaculum lavamentivorans DS-1 Pasteurella multocida subsp. multocida str. Pm70 Pectobacterium atrosepticum SCRI1043 Pectobacterium carotovorum subsp. carotovorum PC1 Pedobacter heparinus DSM 2366 Pelobacter carbinolicus DSM 2380 Pelobacter propionicus DSM 2379 Chlorobium luteolum DSM 273 Pelodictyon phaeoclathratiforme BU-1 Persephonella marina EX-H1 Photobacterium profundum SS9 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Planctomyces limnophilus DSM 3776 Prochlorococcus marinus subsp. marinus str. CCMP1375 Prochlorococcus marinus str. MIT 9313 Prochlorococcus marinus str. NATL2A Prochlorococcus marinus str. MIT 9312 Prochlorococcus marinus str. NATL1A Prochlorococcus marinus str. MIT 9303 Prochlorococcus marinus str. MIT 9211 Prosthecochloris aestuarii DSM 271 Pseudoalteromonas haloplanktis TAC125 Pseudomonas syringae pv. tomato str. DC3000 Pseudomonas syringae pv. phaseolicola 1448A Pseudomonas syringae pv. syringae B728a Pseudomonas entomophila L48 Pseudomonas fulva 12-X Psychrobacter arcticus 273-4 Psychromonas ingrahamii 37 Rhizobium etli CFN 42 Rhizobium etli CIAT 652 Rhizobium leguminosarum bv. trifolii WSM1325 Rhodopseudomonas palustris CGA009 Rhodopseudomonas palustris HaA2 Rhodopseudomonas palustris BisB5 Rhodospirillum centenum SW Rhodothermus marinus DSM 4252 Roseiflexus sp. RS-1 Roseiflexus castenholzii DSM 13941 Roseobacter denitrificans OCh 114 Roseobacter litoralis Och 149 Ruegeria pomeroyi DSS-3 Ruegeria sp. TM1040 Saccharophagus degradans 2-40 Salinibacter ruber DSM 13855 Salmonella enterica subsp. enterica serovar Paratyphi A str. Sebaldella termitidis ATCC 33386 Segniliparus rotundus DSM 44985 Shewanella oneidensis MR-1 Shewanella sp. ANA-3 Shewanella amazonensis SB2B Shewanella sp. W3-18-1 Shewanella baltica OS155 Shewanella loihica PV-4 Shewanella sediminis HAW-EB3 Shewanella pealeana ATCC 700345 Shewanella baltica OS195 Shewanella halifaxensis HAW-EB4 Shewanella woodyi ATCC 51908 Shewanella piezotolerans WP3 Shewanella violacea DSS12 Shigella flexneri 2a str. 301 Shigella boydii Sb227 Shigella boydii CDC 3083-94 Sinorhizobium meliloti 1021 Sinorhizobium medicae WSM419 Sphingomonas wittichii RW1 Sulfurihydrogenibium azorense Az-Fu1 Sulfurimonas denitrificans DSM 1251 Sulfurimonas autotrophica DSM 16294 Sulfurovum sp. NBC37-1 Synechococcus sp. WH 8102 Synechococcus sp. CC9902 Synechococcus sp. JA-3-3Ab Synechococcus sp. CC9311 Synechococcus sp. WH 7803 Synechococcus sp. PCC 7002 Syntrophobacter fumaroxidans MPOB Syntrophus aciditrophicus SB Teredinibacter turnerae T7901 Thermocrinis albus DSM 14484 Thermomicrobium roseum DSM 5159 Thermosipho melanesiensis BI429 Thermosipho africanus TCF52B Thermotoga petrophila RKU-1 Thermotoga sp. RQ2 Thermotoga neapolitana DSM 4359 Thioalkalivibrio sp. K90mix Thiobacillus denitrificans ATCC 25259 Tolumonas auensis DSM 9187 Variovorax paradoxus EPS Vibrio vulnificus CMCP6 Vibrio vulnificus YJ016 Vibrio splendidus LGP32 Weeksella virosa DSM 16922 Xanthobacter autotrophicus Py2 Xanthomonas oryzae pv. oryzae KACC10331 Xanthomonas campestris pv. vesicatoria str. 85-10 Xanthomonas oryzae pv. oryzae PXO99A Xenorhabdus bovienii SS-2004 Xylella fastidiosa 9a5c Xylella fastidiosa Temecula1 Xylella fastidiosa M23 Zunongwangia profunda SM-A87 Zymomonas mobilis subsp. pomaceae ATCC 29192 Sphingobacterium paucimobilis HER1398 Atlantibacter hermannii NBRC 105704 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25 Veillonella seminalis ACS-216-V-Col6b Veillonella sp. 6_1_27
NAD Salvage		Escherichia coli Pseudomonas aeruginosa Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli SE11 Pseudomonas aeruginosa PA7 Escherichia coli CFT073 Klebsiella pneumoniae Bacillus cereus Bacillus amyloliquefaciens Bacillus cereus AH187 (F4810/72) Bacteroides caccae Bacteroides fragilis Bacteroides fragilis 638R Bacteroides fragilis YCH46 Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron VPI-5482 Bacteroides xylanisolvens XB1A Brevibacillus brevis NBRC 100599 Dysgonomonas gadei ATCC BAA-286 Porphyromonas gingivalis ATCC 33277 Pelobacter carbinolicus Burkholderia cepacia Xanthomonas campestris Bradyrhizobium japonicum Citrobacter koseri Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Vibrio vulnificus Bacteroides uniformis Bacillus licheniformis Priestia megaterium Bacillus mycoides Bacillus pumilus Bacillus thuringiensis Corynebacterium glutamicum Enterobacter cancerogenus Bacillus clausii Burkholderia cenocepacia Citrobacter youngae Escherichia albertii Bacteroides nordii Bacteroides plebeius Phocaeicola coprocola Bacteroides pyogenes Bacteroides salanitronis Bacteroides fluxus Bacteroides faecis Bacteroides helcogenes Bacteroides xylanisolvens Dysgonomonas gadei Klebsiella variicola Bacillus cereus ATCC 10987 Bacillus megaterium QM B1551 Bacillus thuringiensis serovar konkukian str. 97-27 Bacillus licheniformis ATCC 14580 Bacillus clausii KSM-K16 Bacillus amyloliquefaciens FZB42 Bacillus pumilus SAFR-032 Bacillus cereus B4264 Bacillus cereus AH820 Bacillus cereus G9842 Bacillus cereus Q1 Priestia megaterium DSM 319 Citrobacter koseri ATCC BAA-895 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Escherichia coli 042 Porphyromonas gingivalis W83 Rhizobium leguminosarum bv. viciae 3841 Rhizobium leguminosarum bv. trifolii WSM2304 Shigella sonnei Ss046 Shigella flexneri 5 str. 8401 Staphylococcus haemolyticus JCSC1435 Vibrio parahaemolyticus RIMD 2210633 Bacteroides fluxus YIT 12057 Bacteroides nordii CL02T12C05 Bacteroides ovatus ATCC 8483 Bacteroides pyogenes DSM 20611 = JCM 6294 Bacteroides uniformis ATCC 8492 Bacteroides xylanisolvens SD CC 1b Bacteroides sp. 1_1_14 Bacteroides sp. 1_1_30 Bacteroides sp. 2_1_22 Bacteroides sp. 2_2_4 Bacteroides sp. D2 Bacteroides sp. D20 Bacteroides sp. D22 Paraprevotella xylaniphila YIT 11841 Prevotella bivia DSM 20514 Prevotella oralis ATCC 33269 Prevotella salivae DSM 15606 Prevotella timonensis CRIS 5C-B1 Tannerella forsythia Bacteroides coprophilus DSM 18228 = JCM 13818 Azorhizobium caulinodans Burkholderia cepacia GG4 Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Escherichia albertii TW07627 Klebsiella aerogenes Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Vibrio parahaemolyticus Corynebacterium tuberculostearicum Corynebacterium tuberculostearicum SK141 Ralstonia eutropha H16 Xanthomonas campestris pv. campestris str. B100 Corynebacterium glutamicum ATCC 13032 Bacillus cytotoxicus NVH 391-98 Alkaliphilus oremlandii OhILAs Corynebacterium glutamicum R Deinococcus geothermalis DSM 11300 Geobacillus thermodenitrificans NG80-2 Mycobacterium abscessus ATCC 19977 Oceanobacillus iheyensis HTE831 Dictyoglomus turgidum DSM 6724 Thermobaculum terrenum ATCC BAA-798 Sanguibacter keddieii DSM 10542 Penicillium brasilianum Fusarium mangiferae Fusarium oxysporum f. sp. lycopersici 4287 Bacteroides helcogenes P 36-108 Bacteroides salanitronis DSM 18170 Klebsiella aerogenes KCTC 2190 Agrobacterium vitis S4 Anaeromyxobacter dehalogenans 2CP-C Anaeromyxobacter dehalogenans 2CP-1 Azorhizobium caulinodans ORS 571 Brucella melitensis bv. 1 str. 16M Brucella abortus bv. 1 str. 9-941 Brucella ovis ATCC 25840 Brucella canis ATCC 23365 Brucella suis ATCC 23445 Brucella abortus S19 Brucella melitensis ATCC 23457 Brucella microti CCM 4915 Burkholderia mallei ATCC 23344 Burkholderia pseudomallei 1710b Burkholderia sp. 383 Burkholderia mallei NCTC 10229 Burkholderia pseudomallei 1106a Burkholderia cenocepacia J2315 Capnocytophaga canimorsus Cc5 Citrobacter rodentium ICC168 Cupriavidus necator N-1 Desulfitobacterium hafniense Y51 Desulfitobacterium hafniense DCB-2 Dickeya dadantii Ech703 Dickeya dadantii Ech586 Dickeya dadantii 3937 Enterobacter sp. 638 Erwinia tasmaniensis Et1/99 Erwinia amylovora CFBP1430 Erwinia billingiae Eb661 Geobacter uraniireducens Rf4 Geobacter sp. FRC-32 Klebsiella pneumoniae 342 Meiothermus silvanus DSM 9946 Nostoc sp. PCC 7120 Dictyoglomus thermophilum H-6-12 Calditerrivibrio nitroreducens DSM 19672 Thermus scotoductus SA-01 Rhodobacter capsulatus SB1003 Pantoea ananatis LMG 20103 Pectobacterium atrosepticum SCRI1043 Pectobacterium carotovorum subsp. carotovorum PC1 Pelobacter carbinolicus DSM 2380 Psychromonas ingrahamii 37 Rhizobium etli CFN 42 Rhizobium etli CIAT 652 Rhizobium leguminosarum bv. trifolii WSM1325 Rhodopseudomonas palustris HaA2 Shigella flexneri 2a str. 301 Shigella boydii Sb227 Taylorella equigenitalis MCE9 Vibrio vulnificus CMCP6 Vibrio vulnificus YJ016 Sphingobacterium paucimobilis HER1398 Klebsiella michiganensis KCTC 1686 Veillonella seminalis ACS-216-V-Col6b

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018366	Nicotinamide ribotide	Nicotinic acid adenine dinucleotide	Nicotinate-nucleotide adenylyltransferase	Reversible transfer of an adenylyl group	PathBank	31602464
MMDBr0018367	L-Glutamine	L-Glutamic acid	NH(3)-dependent NAD(+) synthetase	Synthesis	PathBank	31602464
MMDBr0018368	Nicotinic acid adenine dinucleotide	Hydrogen Ion	NH(3)-dependent NAD(+) synthetase	Synthesis	PathBank	31602464
MMDBr0019598	Nicotinic acid mononucleotide	Nicotinic acid adenine dinucleotide	Nicotinamide/nicotinic acid mononucleotide adenylyltransferase 2	Reversible transfer of an adenylyl group	PathBank	31602464
MMDBr0019599	L-Glutamine	L-Glutamic acid	Glutamine-dependent NAD(+) synthetase	Synthesis	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	5	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; Lion ; Cattle ; River trout ; Turkey	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	489	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Catfish	Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	399	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; Lion ; Cattle ; River trout ; Turkey	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	167	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva; Cattle	Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	3	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	133	Human feces; Human appendix biopsy; Human ; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	2	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Catfish	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	13	Human feces; Human ; Relapsing fever tick	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria/Eubacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Tenericutes	11	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Archaea/Archaea	Crenarchaeota	6		Metabolic reconstruction
Archaea/Archaea	Euryarchaeota	19		Metabolic reconstruction
Bacteria/Eubacteria	Chlorobi	11
Bacteria/Eubacteria	Deinococcus-thermus	4
Bacteria/Eubacteria	Thermotogae	8
Bacteria/Eubacteria	Aquificae	2
Bacteria/Eubacteria	Chloroflexi	7
Bacteria/Eubacteria	Dictyoglomi	2
Bacteria/Eubacteria	Elusimicrobia	1
Bacteria/Eubacteria	Gemmatimonadetes	1
Bacteria/Eubacteria	Cyanobacteria	5
Bacteria/Eubacteria	Acidobacteria	1
Bacteria	nah	1
Eukaryota/Fungi	Ascomycota	3	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0001179

DrugBank ID

DB04099

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031057

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Not Available

METLIN ID

4234

PubChem Compound

165491

PDB ID

Not Available

ChEBI ID

18304

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Nicotinic acid adenine dinucleotide (MMDBc0029580)

MOL for #<Metabolite:0x00007f9aa50c82c0>

3D MOL for #<Metabolite:0x00007f9aa50c82c0>

3D SDF for #<Metabolite:0x00007f9aa50c82c0>

3D-SDF for #<Metabolite:0x00007f9aa50c82c0>

PDB for #<Metabolite:0x00007f9aa50c82c0>

3D PDB for #<Metabolite:0x00007f9aa50c82c0>

SMILES for #<Metabolite:0x00007f9aa50c82c0>

INCHI for #<Metabolite:0x00007f9aa50c82c0>

Structure for #<Metabolite:0x00007f9aa50c82c0>

3D Structure for #<Metabolite:0x00007f9aa50c82c0>