Showing metabocard for 3-Hydroxydodecanoyl-CoA (MMDBc0057105)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-10-17 17:52:31 UTC
Update Date2025-10-07 16:09:49 UTC
Metabolite IDMMDBc0057105
Metabolite Identification
Common Name3-Hydroxydodecanoyl-CoA
Description3-Hydroxydodecanoyl-CoA is a fatty acyl-CoA derivative, classified as a medium-chain acyl-CoA compound. Its chemical structure features a 12-carbon dodecanoyl chain with a hydroxyl group at the third carbon, which contributes to its reactivity and role in metabolic pathways. This compound is involved in various biochemical processes, particularly in the metabolism of fatty acids. It serves as a substrate for enzymes in the mitochondrial β-oxidation pathway, where it is broken down to generate energy. Additionally, 3-hydroxydodecanoyl-CoA has been shown to support measurable rates of enzyme activity, indicating its functional importance in metabolic pathways (PMID:2872920 ). This metabolite plays a role in the synthesis and degradation of fatty acids, influencing lipid metabolism and energy production in cells. Its presence and activity are crucial for maintaining metabolic homeostasis, particularly in tissues that rely heavily on fatty acid oxidation for energy, such as muscle and liver.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007faddd1a3f28>


  Mrv1652310172219522D          

 62 64  0  0  1  0            999 V2000
   -1.3494   -7.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1699   -7.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -7.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -6.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -5.9035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -6.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483   -6.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -8.1217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -8.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -7.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -7.6529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6708   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -7.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -7.2404    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -7.2404    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -7.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -8.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1010   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155   -8.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6734   -8.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3879   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1023   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8168   -7.6529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9602   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9602   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6747   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3892   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1036   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8181   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5326   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2470   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9615   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6760   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3905   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846   -6.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162   -7.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -6.5259    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5122   -7.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -6.5259    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1299   -8.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9369   -8.6449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2724   -9.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -9.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -9.8324    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -9.6608    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1186  -10.0039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1401  -10.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 28 47  2  0  0  0  0
 24 48  2  0  0  0  0
 23 49  1  6  0  0  0
 21 50  1  0  0  0  0
 18 51  2  0  0  0  0
 18 52  1  0  0  0  0
 16 53  2  0  0  0  0
 16 54  1  0  0  0  0
 13 55  1  0  0  0  0
 55 56  1  0  0  0  0
  1 56  1  0  0  0  0
 56 57  1  1  0  0  0
 55 58  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  2  0  0  0  0
M  CHG  4  52  -1  54  -1  60  -1  61  -1
M  END
Download

3D MOL for #<Metabolite:0x00007faddd1a3f28>

Download
3D SDF for #<Metabolite:0x00007faddd1a3f28>

  Mrv1652310172219522D          

 62 64  0  0  1  0            999 V2000
   -1.3494   -7.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1699   -7.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -7.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -6.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -5.9035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -6.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483   -6.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -8.1217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -8.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -7.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -7.6529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6708   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -7.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -7.2404    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -7.2404    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -7.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -8.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1010   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155   -8.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6734   -8.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3879   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1023   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8168   -7.6529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9602   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9602   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6747   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3892   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1036   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8181   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5326   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2470   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9615   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6760   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3905   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846   -6.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162   -7.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -6.5259    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5122   -7.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -6.5259    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1299   -8.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9369   -8.6449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2724   -9.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -9.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -9.8324    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -9.6608    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1186  -10.0039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1401  -10.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 28 47  2  0  0  0  0
 24 48  2  0  0  0  0
 23 49  1  6  0  0  0
 21 50  1  0  0  0  0
 18 51  2  0  0  0  0
 18 52  1  0  0  0  0
 16 53  2  0  0  0  0
 16 54  1  0  0  0  0
 13 55  1  0  0  0  0
 55 56  1  0  0  0  0
  1 56  1  0  0  0  0
 56 57  1  1  0  0  0
 55 58  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  2  0  0  0  0
M  CHG  4  52  -1  54  -1  60  -1  61  -1
M  END
> <DATABASE_ID>
MMDBc0057105

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21?,22-,26-,27-,28+,32-/m1/s1

> <INCHI_KEY>
IJFLXRCJWPKGKJ-XIRPNGCASA-J

> <FORMULA>
C33H54N7O18P3S

> <MOLECULAR_WEIGHT>
961.81

> <EXACT_MASS>
961.248084414

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
92.58965717421671

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxydodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
-2.41077634814796

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781339821

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
395.18

> <JCHEM_REFRACTIVITY>
215.27260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxydodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007faddd1a3f28>
Download
PDB for #<Metabolite:0x00007faddd1a3f28>
HEADER    PROTEIN                                 17-OCT-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-OCT-22         0                                  
HETATM    1  C   UNK     0      -2.519 -14.803   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.050 -14.642   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.820 -13.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.327 -13.629   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.357 -12.485   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -6.881 -11.020   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.375 -10.700   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -4.345 -11.844   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -8.864 -12.805   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -6.488 -15.161   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.081 -15.787   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.488 -13.659   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.082 -14.285   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.252 -13.515   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.586 -14.285   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0       3.920 -13.515   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0       5.253 -12.745   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       6.587 -13.515   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       7.921 -14.285   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.254 -13.515   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.588 -14.285   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.818 -15.619   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.922 -15.055   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.255 -14.285   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      14.589 -15.055   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      15.923 -14.285   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.256 -15.055   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.590 -14.285   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      19.924 -15.055   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      21.257 -14.285   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.591 -15.055   0.000  0.00  0.00           C+0
HETATM   32  S   UNK     0      23.925 -14.285   0.000  0.00  0.00           S+0
HETATM   33  C   UNK     0      25.258 -15.055   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      25.258 -16.595   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      26.592 -14.285   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.926 -15.055   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      27.926 -16.595   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      29.259 -14.285   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.593 -15.055   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.927 -14.285   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.260 -15.055   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.594 -14.285   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      35.928 -15.055   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.261 -14.285   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      38.595 -15.055   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      39.929 -14.285   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      18.590 -12.745   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.255 -12.745   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      11.922 -16.595   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      11.358 -12.952   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.817 -14.849   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       7.357 -12.182   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0       4.690 -14.849   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.150 -12.182   0.000  0.00  0.00           O-1
HETATM   55  C   UNK     0      -0.242 -15.817   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.749 -16.137   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.375 -17.544   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.902 -16.847   0.000  0.00  0.00           O+0
HETATM   59  P   UNK     0       0.582 -18.354   0.000  0.00  0.00           P+0
HETATM   60  O   UNK     0      -0.925 -18.034   0.000  0.00  0.00           O-1
HETATM   61  O   UNK     0       2.088 -18.674   0.000  0.00  0.00           O-1
HETATM   62  O   UNK     0       0.262 -19.860   0.000  0.00  0.00           O+0
CONECT    1    2   12   56                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    5                                                            
CONECT   10    4   11                                                       
CONECT   11   10    2                                                       
CONECT   12    1   13                                                       
CONECT   13   12   14   55                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   53   54                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   51   52                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   50                                             
CONECT   22   21                                                            
CONECT   23   21   24   49                                                  
CONECT   24   23   25   48                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   47                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   28                                                            
CONECT   48   24                                                            
CONECT   49   23                                                            
CONECT   50   21                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   13   56   58                                                  
CONECT   56   55    1   57                                                  
CONECT   57   56                                                            
CONECT   58   55   59                                                       
CONECT   59   58   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

Download
3D PDB for #<Metabolite:0x00007faddd1a3f28>
Download
SMILES for #<Metabolite:0x00007faddd1a3f28>
CCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N
Download
INCHI for #<Metabolite:0x00007faddd1a3f28>
InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21?,22-,26-,27-,28+,32-/m1/s1
Download
SynonymsNot Available
Molecular FormulaC33H54N7O18P3S
Average Mass961.81
Monoisotopic Mass961.248084414
IUPAC Name(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxydodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate
Traditional Name(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxydodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21?,22-,26-,27-,28+,32-/m1/s1
InChI KeyIJFLXRCJWPKGKJ-XIRPNGCASA-J