MiMeDB: Showing metabocard for IDP (MMDBc0032840)

Microbial

Human

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-18 22:01:47 UTC

Update Date

2024-04-30 19:54:39 UTC

Metabolite ID

MMDBc0032840

Metabolite Identification

Common Name

IDP

Description

IDP is an inosine nucleotide containing a pyrophosphate group esterified to the C5 of the sugar moiety.

Structure

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


  Mrv0541 02231219412D          

 27 29  0  0  1  0            999 V2000
   26.6615  -10.0907    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.9610   -8.6935    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.4078   -9.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9151  -10.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4465   -9.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5141   -8.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3489   -8.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0649  -13.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0680  -12.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1294  -12.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8764  -10.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5731   -9.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8618  -16.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3569  -14.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8618  -14.2310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1473  -15.4685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3569  -15.7199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3620  -11.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6132  -13.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6155  -12.2730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3983  -13.3543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3998  -12.5293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5763  -14.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8618  -15.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5763  -15.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1473  -14.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8384  -15.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  2  0  0  0  0
  4 18  1  0  0  0  0
 21  8  1  1  0  0  0
 22  9  1  1  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 13 24  2  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 15 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  2  0  0  0  0
 17 25  1  0  0  0  0
 17 27  2  0  0  0  0
 20 18  1  6  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0003335
     RDKit          3D
IDP
 41 43  0  0  0  0  0  0  0  0999 V2000
   -7.0368    1.4313   -0.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9814    0.8010   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881    0.1500   -2.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.5427   -2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -0.5605   -1.5266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984    0.0752   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316    0.7730   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    1.3253    1.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    0.9609    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    0.2046    0.7023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -0.4309    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.1591   -0.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    0.6675    0.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4642   -0.2087   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    0.3318    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.6267    0.2690 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7825   -1.9257    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952    0.1593    0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -0.9036   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    0.1723   -1.8813 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8082    1.5600   -1.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -0.2482   -3.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577    0.2109   -0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.7309    1.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4976    1.9515    2.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -0.4360    1.9113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5681   -0.4360    3.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -1.0487   -3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077   -1.1026   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    1.2380    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -1.4919    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    1.6952   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -0.4007   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.1720    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    1.1379    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330   -0.4052   -3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4827   -0.2206   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.5719    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.4920    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -1.3522    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -1.0143    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
 11 31  1  0
 13 32  1  6
 14 33  1  0
 14 34  1  0
 18 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  1
 25 39  1  0
 26 40  1  6
 27 41  1  0
M  END


  Mrv0541 02231219412D          

 27 29  0  0  1  0            999 V2000
   26.6615  -10.0907    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.9610   -8.6935    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.4078   -9.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9151  -10.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4465   -9.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5141   -8.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3489   -8.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0649  -13.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0680  -12.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1294  -12.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8764  -10.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5731   -9.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8618  -16.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3569  -14.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8618  -14.2310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1473  -15.4685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3569  -15.7199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3620  -11.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6132  -13.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6155  -12.2730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3983  -13.3543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3998  -12.5293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5763  -14.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8618  -15.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5763  -15.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1473  -14.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8384  -15.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  2  0  0  0  0
  4 18  1  0  0  0  0
 21  8  1  1  0  0  0
 22  9  1  1  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 13 24  2  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 15 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  2  0  0  0  0
 17 25  1  0  0  0  0
 17 27  2  0  0  0  0
 20 18  1  6  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032840

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)OC([C@@H]1O)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10?/m1/s1

> <INCHI_KEY>
JPXZQMKKFWMMGK-VTHZCTBJSA-N

> <FORMULA>
C10H14N4O11P2

> <MOLECULAR_WEIGHT>
428.1859

> <EXACT_MASS>
428.013430334

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
33.7480237727735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-3.588285764237081

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3209774826690954

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.654971809008338

> <JCHEM_PKA_STRONGEST_BASIC>
1.7269501042007134

> <JCHEM_POLAR_SURFACE_AREA>
222.26

> <JCHEM_REFRACTIVITY>
82.6442

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003335
     RDKit          3D
IDP
 41 43  0  0  0  0  0  0  0  0999 V2000
   -7.0368    1.4313   -0.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9814    0.8010   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881    0.1500   -2.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.5427   -2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -0.5605   -1.5266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984    0.0752   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316    0.7730   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    1.3253    1.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    0.9609    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    0.2046    0.7023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -0.4309    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.1591   -0.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    0.6675    0.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4642   -0.2087   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    0.3318    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.6267    0.2690 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7825   -1.9257    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952    0.1593    0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -0.9036   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    0.1723   -1.8813 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8082    1.5600   -1.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -0.2482   -3.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577    0.2109   -0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.7309    1.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4976    1.9515    2.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -0.4360    1.9113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5681   -0.4360    3.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -1.0487   -3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077   -1.1026   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    1.2380    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -1.4919    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    1.6952   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -0.4007   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.1720    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    1.1379    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330   -0.4052   -3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4827   -0.2206   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.5719    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.4920    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -1.3522    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -1.0143    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
 11 31  1  0
 13 32  1  6
 14 33  1  0
 14 34  1  0
 18 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  1
 25 39  1  0
 26 40  1  6
 27 41  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      49.768 -18.836   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      50.327 -16.228   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      49.295 -17.371   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      50.242 -20.301   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      51.233 -18.363   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      51.360 -15.085   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      49.185 -15.195   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      52.388 -25.835   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      52.394 -22.485   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      48.775 -24.154   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      48.303 -19.309   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      51.470 -17.260   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      46.409 -31.185   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      49.200 -26.865   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      46.409 -26.565   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      45.075 -28.875   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      49.200 -29.344   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      49.209 -21.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      49.678 -25.401   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.682 -22.910   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      51.143 -24.928   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      51.146 -23.388   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      47.742 -27.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      46.409 -29.645   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      47.742 -28.875   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.075 -27.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      50.098 -28.105   0.000  0.00  0.00           C+0
CONECT    1    3    4    5   11                                             
CONECT    2    3    6    7   12                                             
CONECT    3    1    2                                                       
CONECT    4    1   18                                                       
CONECT    5    1                                                            
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8   21                                                            
CONECT    9   22                                                            
CONECT   10   19   20                                                       
CONECT   11    1                                                            
CONECT   12    2                                                            
CONECT   13   24                                                            
CONECT   14   19   23   27                                                  
CONECT   15   23   26                                                       
CONECT   16   24   26                                                       
CONECT   17   25   27                                                       
CONECT   18    4   20                                                       
CONECT   19   10   14   21                                                  
CONECT   20   10   18   22                                                  
CONECT   21    8   19   22                                                  
CONECT   22    9   20   21                                                  
CONECT   23   14   15   25                                                  
CONECT   24   13   16   25                                                  
CONECT   25   17   23   24                                                  
CONECT   26   15   16                                                       
CONECT   27   14   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0003335
HETATM    1  O1  UNL     1      -7.037   1.431  -0.705  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.981   0.801  -0.950  1.00  0.00           C  
HETATM    3  N1  UNL     1      -5.888   0.150  -2.119  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.760  -0.543  -2.418  1.00  0.00           C  
HETATM    5  N2  UNL     1      -3.753  -0.561  -1.527  1.00  0.00           N  
HETATM    6  C3  UNL     1      -3.798   0.075  -0.342  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.932   0.773  -0.039  1.00  0.00           C  
HETATM    8  N3  UNL     1      -4.769   1.325   1.176  1.00  0.00           N  
HETATM    9  C5  UNL     1      -3.546   0.961   1.598  1.00  0.00           C  
HETATM   10  N4  UNL     1      -2.934   0.205   0.702  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.644  -0.431   0.663  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.886   0.159  -0.317  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.256   0.668   0.229  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.464  -0.209  -0.026  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.617   0.332   0.540  1.00  0.00           O  
HETATM   16  P1  UNL     1       3.967  -0.627   0.269  1.00  0.00           P  
HETATM   17  O4  UNL     1       3.783  -1.926   1.028  1.00  0.00           O  
HETATM   18  O5  UNL     1       5.295   0.159   0.994  1.00  0.00           O  
HETATM   19  O6  UNL     1       4.250  -0.904  -1.374  1.00  0.00           O  
HETATM   20  P2  UNL     1       5.451   0.172  -1.881  1.00  0.00           P  
HETATM   21  O7  UNL     1       4.808   1.560  -1.919  1.00  0.00           O  
HETATM   22  O8  UNL     1       6.062  -0.248  -3.408  1.00  0.00           O  
HETATM   23  O9  UNL     1       6.658   0.211  -0.709  1.00  0.00           O  
HETATM   24  C9  UNL     1       0.062   0.731   1.732  1.00  0.00           C  
HETATM   25  O10 UNL     1      -0.498   1.952   2.030  1.00  0.00           O  
HETATM   26  C10 UNL     1      -0.878  -0.436   1.911  1.00  0.00           C  
HETATM   27  O11 UNL     1      -1.568  -0.436   3.084  1.00  0.00           O  
HETATM   28  H1  UNL     1      -4.736  -1.049  -3.371  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.908  -1.103  -1.794  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.099   1.238   2.544  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.829  -1.492   0.346  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.458   1.695  -0.187  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.621  -0.401  -1.105  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.283  -1.172   0.514  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.146   1.138   0.817  1.00  0.00           H  
HETATM   36  H9  UNL     1       7.033  -0.405  -3.284  1.00  0.00           H  
HETATM   37  H10 UNL     1       7.483  -0.221  -1.096  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.025   0.572   2.264  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.715   2.492   1.211  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.215  -1.352   1.914  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.348  -1.014   3.003  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4    4
CONECT    4    5   28
CONECT    5    6   29
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   30
CONECT   10   11
CONECT   11   12   26   31
CONECT   12   13
CONECT   13   14   24   32
CONECT   14   15   33   34
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   35
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   36
CONECT   23   37
CONECT   24   25   26   38
CONECT   25   39
CONECT   26   27   40
CONECT   27   41
END

HMDB0003335
     RDKit          3D
IDP
 41 43  0  0  0  0  0  0  0  0999 V2000
   -7.0368    1.4313   -0.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9814    0.8010   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881    0.1500   -2.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.5427   -2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -0.5605   -1.5266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984    0.0752   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316    0.7730   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    1.3253    1.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    0.9609    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    0.2046    0.7023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -0.4309    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.1591   -0.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    0.6675    0.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4642   -0.2087   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    0.3318    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.6267    0.2690 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7825   -1.9257    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952    0.1593    0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -0.9036   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    0.1723   -1.8813 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8082    1.5600   -1.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -0.2482   -3.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577    0.2109   -0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.7309    1.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4976    1.9515    2.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -0.4360    1.9113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5681   -0.4360    3.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -1.0487   -3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077   -1.1026   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    1.2380    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -1.4919    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    1.6952   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -0.4007   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.1720    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    1.1379    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330   -0.4052   -3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4827   -0.2206   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.5719    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.4920    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -1.3522    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -1.0143    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
 11 31  1  0
 13 32  1  6
 14 33  1  0
 14 34  1  0
 18 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  1
 25 39  1  0
 26 40  1  6
 27 41  1  0
M  END

Synonyms

Value	Source
5'-IDP	HMDB
Inosine 5'-(trihydrogen diphosphate)	HMDB
Inosine 5'-(trihydrogen pyrophosphate)	HMDB
Inosine 5'-diphosphate	HMDB
Inosine 5'-pyrophosphate	HMDB
Inosine diphosphate	HMDB
Inosine pyrophosphate	HMDB
Riboxin	HMDB
Riboxine	HMDB
Diphosphate, inosine	HMDB
Pyrophosphate, inosine	HMDB

Molecular Formula

C₁₀H₁₄N₄O₁₁P₂

Average Mass

428.1859

Monoisotopic Mass

428.013430334

IUPAC Name

[({[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

Traditional Name

{[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

CAS Registry Number

86-04-4

SMILES

O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)OC([C@@H]1O)N1C=NC2=C1NC=NC2=O

InChI Identifier

InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10?/m1/s1

InChI Key

JPXZQMKKFWMMGK-VTHZCTBJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-oxopurine
Hypoxanthine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Monoalkyl phosphate
Pyrimidone
Pyrimidine
Alkyl phosphate
Phosphoric acid ester
Monosaccharide
Organic phosphoric acid derivative
N-substituted imidazole
Tetrahydrofuran
Vinylogous amide
Azole
Imidazole
Heteroaromatic compound
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.26 g/L	ALOGPS
logP	-0.99	ALOGPS
logP	-3.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	1.73	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	222.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	82.64 m³·mol⁻¹	ChemAxon
Polarizability	33.75 Å³	ChemAxon
Number of Rings	3	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	splash10-004j-5921200000-cb3e90eac1de45dd3a4e	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00dj-6196320000-10d043c734c7c3ce7c2a	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0912300000-f3c8f35d649e8697a822	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-ca4a6257fe76c4c2b1b6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-dc3cba7ebcc788b0e4f4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-0901700000-160329f90c3b44108898	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-4900000000-0c688018e117d889609e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-40b03ca399bfd471c5f4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900100000-e46bcfbea9982a491f2f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-6648b1702dcbb1355769	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-341580e528f6c4446ef3	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0003900000-17daa435aa0818f02bb7	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0570-8900000000-d5a169484ed0b980f6c9	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-a6ce726895863b936073	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	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 (eluted)	2025-10-23	597.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	441.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	101.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	284.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	322.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	250.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	523.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	790.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	815.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	149.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	351.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	166.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	38.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	514.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	880.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	67.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	279.2
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	664.5
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	565.6

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	IDP_TMS_1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	standard non polar	2025-10-24	1772.84
Gas Chromatography	IDP_TMS_2	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O	standard non polar	2025-10-24	1919.04
Gas Chromatography	IDP_TMS_3	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O)O	standard non polar	2025-10-24	1855.86
Gas Chromatography	IDP_TMS_4	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	957.077
Gas Chromatography	IDP_TMS_5	C[Si](C)(C)N1C=NC(=O)C2=C1N(C1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)C=N2	standard non polar	2025-10-24	1969.18
Gas Chromatography	IDP_TMS_6	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	934.115
Gas Chromatography	IDP_TMS_7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	standard non polar	2025-10-24	1344.38
Gas Chromatography	IDP_TMS_8	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	standard non polar	2025-10-24	1549.97
Gas Chromatography	IDP_TMS_9	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	standard non polar	2025-10-24	664.117
Gas Chromatography	IDP_TMS_10	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O	standard non polar	2025-10-24	2102.98
Gas Chromatography	IDP_TMS_11	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	1867.31
Gas Chromatography	IDP_TMS_12	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O	standard non polar	2025-10-24	1071.3
Gas Chromatography	IDP_TMS_13	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	1808.49
Gas Chromatography	IDP_TMS_14	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O)O	standard non polar	2025-10-24	948.649
Gas Chromatography	IDP_TMS_15	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	2730.54
Gas Chromatography	IDP_TMS_16	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	903.835
Gas Chromatography	IDP_TMS_17	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1999.38
Gas Chromatography	IDP_TMS_18	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2088.93
Gas Chromatography	IDP_TMS_19	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2416.41
Gas Chromatography	IDP_TMS_20	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	standard non polar	2025-10-24	1604.84
Gas Chromatography	IDP_TMS_21	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	standard non polar	2025-10-24	1435.33
Gas Chromatography	IDP_TMS_22	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	standard non polar	2025-10-24	2910.37
Gas Chromatography	IDP_TMS_23	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	standard non polar	2025-10-24	1892.24
Gas Chromatography	IDP_TMS_24	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	1442.81
Gas Chromatography	IDP_TMS_25	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O	standard non polar	2025-10-24	2702.34
Gas Chromatography	IDP_TMS_26	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	1954.52
Gas Chromatography	IDP_TMS_27	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	1714.61
Gas Chromatography	IDP_TMS_28	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1718.0
Gas Chromatography	IDP_TMS_29	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	2183.58
Gas Chromatography	IDP_TMS_30	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	1656.9
Gas Chromatography	IDP_TMS_31	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2004.76
Gas Chromatography	IDP_TMS_32	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	3055.18
Gas Chromatography	IDP_TMS_33	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1356.59
Gas Chromatography	IDP_TMS_34	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	514.799
Gas Chromatography	IDP_TMS_35	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	standard non polar	2025-10-24	2636.13
Gas Chromatography	IDP_TMS_36	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	standard non polar	2025-10-24	2742.86
Gas Chromatography	IDP_TMS_37	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	standard non polar	2025-10-24	1728.18
Gas Chromatography	IDP_TMS_38	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	1852.62
Gas Chromatography	IDP_TMS_39	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	2440.5
Gas Chromatography	IDP_TMS_40	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	1732.83
Gas Chromatography	IDP_TMS_41	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2236.64
Gas Chromatography	IDP_TMS_42	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2475.53
Gas Chromatography	IDP_TMS_43	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2265.57
Gas Chromatography	IDP_TMS_44	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	574.134
Gas Chromatography	IDP_TMS_45	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	standard non polar	2025-10-24	1752.67
Gas Chromatography	IDP_TMS_46	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	2010.82
Gas Chromatography	IDP_TMS_47	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1641.13
Gas Chromatography	IDP_TMS_1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	standard polar	2025-10-24	916.248
Gas Chromatography	IDP_TMS_2	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O	standard polar	2025-10-24	2005.48
Gas Chromatography	IDP_TMS_3	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O)O	standard polar	2025-10-24	2326.49
Gas Chromatography	IDP_TMS_4	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	2547.09
Gas Chromatography	IDP_TMS_5	C[Si](C)(C)N1C=NC(=O)C2=C1N(C1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)C=N2	standard polar	2025-10-24	1491.61
Gas Chromatography	IDP_TMS_6	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2215.87
Gas Chromatography	IDP_TMS_7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	standard polar	2025-10-24	1880.84
Gas Chromatography	IDP_TMS_8	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	standard polar	2025-10-24	1784.77
Gas Chromatography	IDP_TMS_9	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	standard polar	2025-10-24	2777.46
Gas Chromatography	IDP_TMS_10	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O	standard polar	2025-10-24	1283.9
Gas Chromatography	IDP_TMS_11	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	2552.49
Gas Chromatography	IDP_TMS_12	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O	standard polar	2025-10-24	1554.52
Gas Chromatography	IDP_TMS_13	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	2899.29
Gas Chromatography	IDP_TMS_14	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O)O	standard polar	2025-10-24	2897.8
Gas Chromatography	IDP_TMS_15	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	1513.55
Gas Chromatography	IDP_TMS_16	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	1470.59
Gas Chromatography	IDP_TMS_17	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2179.62
Gas Chromatography	IDP_TMS_18	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1832.3
Gas Chromatography	IDP_TMS_19	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1182.18
Gas Chromatography	IDP_TMS_20	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	standard polar	2025-10-24	2418.64
Gas Chromatography	IDP_TMS_21	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	standard polar	2025-10-24	3621.81
Gas Chromatography	IDP_TMS_22	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	standard polar	2025-10-24	2469.03
Gas Chromatography	IDP_TMS_23	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	standard polar	2025-10-24	2710.11
Gas Chromatography	IDP_TMS_24	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	2117.7
Gas Chromatography	IDP_TMS_25	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O	standard polar	2025-10-24	2100.42
Gas Chromatography	IDP_TMS_26	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	2521.93
Gas Chromatography	IDP_TMS_27	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	2070.44
Gas Chromatography	IDP_TMS_28	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2210.3
Gas Chromatography	IDP_TMS_29	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	1458.12
Gas Chromatography	IDP_TMS_30	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	1860.88
Gas Chromatography	IDP_TMS_31	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1332.78
Gas Chromatography	IDP_TMS_32	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	3012.89
Gas Chromatography	IDP_TMS_33	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1964.17
Gas Chromatography	IDP_TMS_34	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2352.7
Gas Chromatography	IDP_TMS_35	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	standard polar	2025-10-24	1621.09
Gas Chromatography	IDP_TMS_36	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	standard polar	2025-10-24	2543.85
Gas Chromatography	IDP_TMS_37	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	standard polar	2025-10-24	1019.62
Gas Chromatography	IDP_TMS_38	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	1938.5
Gas Chromatography	IDP_TMS_39	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	1541.03
Gas Chromatography	IDP_TMS_40	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	3159.29
Gas Chromatography	IDP_TMS_41	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2300.78
Gas Chromatography	IDP_TMS_42	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2240.04
Gas Chromatography	IDP_TMS_43	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1935.91
Gas Chromatography	IDP_TMS_44	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1021.15
Gas Chromatography	IDP_TMS_45	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	standard polar	2025-10-24	1885.46
Gas Chromatography	IDP_TMS_46	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	2674.46
Gas Chromatography	IDP_TMS_47	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2292.27

Biological Properties

Cellular Locations

Extracellular
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
MMDBp0191757	Ectonucleoside triphosphate diphosphohydrolase 1	Unknown	P49961	Homo sapiens
MMDBp0191758	Soluble calcium-activated nucleotidase 1	Unknown	Q8WVQ1	Homo sapiens
MMDBp0191759	Ectonucleoside triphosphate diphosphohydrolase 3	Unknown	O75355	Homo sapiens
MMDBp0191778	Uridine-cytidine kinase 1	Unknown	Q9HA47	Homo sapiens
MMDBp0191779	Nucleoside diphosphate kinase, mitochondrial	Unknown	O00746	Homo sapiens
MMDBp0191781	Nucleoside diphosphate kinase A	Unknown	P15531	Homo sapiens
MMDBp0191782	Nucleoside diphosphate kinase 7	Unknown	Q9Y5B8	Homo sapiens
MMDBp0191784	Nucleoside diphosphate kinase B	Unknown	P22392	Homo sapiens
MMDBp0191785	Nucleoside diphosphate kinase 3	Unknown	Q13232	Homo sapiens
MMDBp0191786	Nucleoside diphosphate kinase 6	Unknown	O75414	Homo sapiens
MMDBp0191880	Glucokinase	Enzyme	P35557	Homo sapiens
MMDBp0191882	Hexokinase-3	Enzyme	P52790	Homo sapiens
MMDBp0191883	Hexokinase-2	Enzyme	P52789	Homo sapiens
MMDBp0192369	6-phosphofructokinase type C	Unknown	Q01813	Homo sapiens
MMDBp0192381	6-phosphofructokinase, liver type	Unknown	P17858	Homo sapiens
MMDBp0192384	6-phosphofructokinase, muscle type	Unknown	P08237	Homo sapiens
MMDBp0192385	Pyruvate kinase isozymes M1/M2	Unknown	P14618	Homo sapiens
MMDBp0192387	Pyruvate kinase isozymes R/L	Unknown	P30613	Homo sapiens
MMDBp0192495	Ectonucleoside triphosphate diphosphohydrolase 4	Unknown	Q9Y227	Homo sapiens
MMDBp0192496	Ectonucleoside triphosphate diphosphohydrolase 6	Unknown	O75354	Homo sapiens
MMDBp0192497	Ectonucleoside triphosphate diphosphohydrolase 5	Unknown	O75356	Homo sapiens
MMDBp0192507	Succinyl-CoA ligase [ADP/GDP-forming] subunit alpha, mitochondrial	Unknown	P53597	Homo sapiens
MMDBp0192508	Phosphoenolpyruvate carboxykinase [GTP], mitochondrial	Unknown	Q16822	Homo sapiens
MMDBp0192509	Succinyl-CoA ligase [GDP-forming] subunit beta, mitochondrial	Unknown	Q96I99	Homo sapiens
MMDBp0192510	Phosphoenolpyruvate carboxykinase, cytosolic [GTP]	Unknown	P35558	Homo sapiens
MMDBp0192583	Succinyl-CoA ligase [ADP-forming] subunit beta, mitochondrial	Unknown	Q9P2R7	Homo sapiens
MMDBp0193590	Uridine-cytidine kinase 2	Unknown	Q9BZX2	Homo sapiens
MMDBp0193868	ENTPD4 protein	Enzyme	Q8NE73	Homo sapiens
MMDBp0194185	Uridine-cytidine kinase-like 1	Enzyme	Q9NWZ5	Homo sapiens
MMDBp0194442	Ectonucleoside triphosphate diphosphohydrolase 8	Unknown	Q5MY95	Homo sapiens
MMDBp0196906	Nucleoside diphosphate kinase homolog 5	Unknown	P56597

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

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

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/Eubacteria	Proteobacteria	233	Human ; Human sputum; Human subgingival plaque; Human feces; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	390	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	128	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human subgingival plaque; Human mucosa; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	126	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	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	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	4	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Archaea/Archaea	Euryarchaeota	8		Metabolic reconstruction
Archaea/Archaea	Crenarchaeota	14		Metabolic reconstruction
Bacteria	Proteobacteria	2	Human ; Human sputum; Human subgingival plaque; Human feces; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Archaea/Archaea	Korarchaeota	1
Eukaryota/Fungi	Ascomycota	1	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

HMDB0003335

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023146

KNApSAcK ID

Not Available

Chemspider ID

559208

KEGG Compound ID

C00104

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

17808

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Hlushko LV, Makovets'ka TI, Neiko IeM: [The dynamics of the glycocholic acid content of the bile in patients with chronic inactive hepatitis]. Lik Sprava. 1995 May-Jun;(5-6):152-4. [PubMed:8630789 ]

Showing metabocard for IDP (MMDBc0032840)

MOL for #<Metabolite:0x00007f9ab83108d0>

3D MOL for #<Metabolite:0x00007f9ab83108d0>

3D SDF for #<Metabolite:0x00007f9ab83108d0>

3D-SDF for #<Metabolite:0x00007f9ab83108d0>

PDB for #<Metabolite:0x00007f9ab83108d0>

3D PDB for #<Metabolite:0x00007f9ab83108d0>

SMILES for #<Metabolite:0x00007f9ab83108d0>

INCHI for #<Metabolite:0x00007f9ab83108d0>

Structure for #<Metabolite:0x00007f9ab83108d0>

3D Structure for #<Metabolite:0x00007f9ab83108d0>