MiMeDB: Showing metabocard for Inosine triphosphate (MMDBc0029478)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:23:55 UTC

Update Date

2024-04-30 19:35:52 UTC

Metabolite ID

MMDBc0029478

Metabolite Identification

Common Name

Inosine triphosphate

Description

Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase's function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837)

Structure

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

Inosine triphosphate.mol
  Mrv1652305271900162D          

 31 33  0  0  0  0            999 V2000
    1.4441   -0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -0.9952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4045   -1.7798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8894   -2.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205   -1.7798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9054   -2.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -0.9952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0080   -0.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -0.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949   -0.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525    0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775    0.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    1.4733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    0.7588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243   -1.1101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -0.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -1.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -1.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108   -0.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    0.2701    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    0.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -0.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    0.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243    1.6504    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    1.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    2.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    1.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  1 21  1  0  0  0  0
M  END

HMDB0000189
     RDKit          3D
Inosine triphosphate
 46 48  0  0  0  0  0  0  0  0999 V2000
    7.4796    1.1414   -1.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635    1.0976   -0.5751 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7609    0.4800    0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322    2.6948   -0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    0.1953   -0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014   -1.3959   -0.1830 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8695   -1.3815    1.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306   -2.1554   -1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -2.2183   -0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -1.0846   -0.1358 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1468    0.1226   -1.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -0.5877    1.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527   -1.5809   -0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -0.5023   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490   -0.0521    0.3812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1522    0.9050    0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.6187    0.7496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4920    1.2261    0.3462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    2.4965    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    2.7091    0.1406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5453    1.5478   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7880    1.2326   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7817    2.1943   -0.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9706   -0.0316   -1.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9960   -0.9475   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -0.6359   -0.6240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468    0.6136   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.9233    0.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2821   -1.4911    1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -1.2001    1.0733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8064   -0.9470    2.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0982   -0.4097    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247    2.9419   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6916   -3.1448   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    0.3788    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.8814   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    0.2788   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    0.4179    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.7402    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328    3.2616    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4602    3.1688   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2197   -1.9473   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915   -1.1532   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -2.2913    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -2.1737    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   -1.3270    2.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  3 32  1  0
  4 33  1  0
  8 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  1
 17 39  1  1
 19 40  1  0
 23 41  1  0
 25 42  1  0
 28 43  1  6
 29 44  1  0
 30 45  1  1
 31 46  1  0
M  END

Inosine triphosphate.mol
  Mrv1652305271900162D          

 31 33  0  0  0  0            999 V2000
    1.4441   -0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -0.9952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4045   -1.7798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8894   -2.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205   -1.7798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9054   -2.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -0.9952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0080   -0.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -0.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949   -0.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525    0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775    0.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    1.4733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    0.7588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243   -1.1101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -0.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -1.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -1.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108   -0.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    0.2701    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    0.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -0.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    0.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243    1.6504    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    1.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    2.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    1.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029478

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(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,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
HAEJPQIATWHALX-KQYNXXCUSA-N

> <FORMULA>
C10H15N4O14P3

> <MOLECULAR_WEIGHT>
508.1658

> <EXACT_MASS>
507.979760744

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.09312434609224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-2.692500230604487

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5318241759878544

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9127201391685666

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4994679811615551

> <JCHEM_POLAR_SURFACE_AREA>
273.3399999999999

> <JCHEM_REFRACTIVITY>
93.09479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000189
     RDKit          3D
Inosine triphosphate
 46 48  0  0  0  0  0  0  0  0999 V2000
    7.4796    1.1414   -1.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635    1.0976   -0.5751 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7609    0.4800    0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322    2.6948   -0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    0.1953   -0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014   -1.3959   -0.1830 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8695   -1.3815    1.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306   -2.1554   -1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -2.2183   -0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -1.0846   -0.1358 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1468    0.1226   -1.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -0.5877    1.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527   -1.5809   -0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -0.5023   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490   -0.0521    0.3812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1522    0.9050    0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.6187    0.7496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4920    1.2261    0.3462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    2.4965    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    2.7091    0.1406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5453    1.5478   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7880    1.2326   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7817    2.1943   -0.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9706   -0.0316   -1.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9960   -0.9475   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -0.6359   -0.6240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468    0.6136   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.9233    0.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2821   -1.4911    1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -1.2001    1.0733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8064   -0.9470    2.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0982   -0.4097    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247    2.9419   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6916   -3.1448   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    0.3788    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.8814   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    0.2788   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    0.4179    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.7402    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328    3.2616    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4602    3.1688   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2197   -1.9473   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915   -1.1532   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -2.2913    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -2.1737    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   -1.3270    2.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  3 32  1  0
  4 33  1  0
  8 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  1
 17 39  1  1
 19 40  1  0
 23 41  1  0
 25 42  1  0
 28 43  1  6
 29 44  1  0
 30 45  1  1
 31 46  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Inosine triphosphate.mol                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       2.696  -1.382   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.231  -1.858   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.755  -3.322   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.660  -4.568   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.785  -3.322   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.690  -4.568   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.261  -1.858   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.015  -0.953   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -2.726  -1.382   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.971  -2.287   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -5.217  -1.382   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -4.741   0.083   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.511   1.416   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.051   1.416   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -4.741   2.750   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -3.201   2.750   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -2.431   1.416   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.201   0.083   0.000  0.00  0.00           C+0
HETATM   19  P   UNK     0       5.272  -2.072   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0       6.760  -1.674   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.784  -2.471   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.671  -3.560   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.873  -0.585   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0       5.962   0.504   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0       7.051   1.593   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.051  -0.585   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.873   1.593   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0       5.272   3.081   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0       3.784   3.479   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.671   4.568   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.760   2.682   0.000  0.00  0.00           O+0
CONECT    1    2   21                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12    9                                                  
CONECT   19   20   21   22   23                                             
CONECT   20   19                                                            
CONECT   21   19    1                                                       
CONECT   22   19                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0000189
HETATM    1  O1  UNL     1       7.480   1.141  -1.917  1.00  0.00           O  
HETATM    2  P1  UNL     1       6.763   1.098  -0.575  1.00  0.00           P  
HETATM    3  O2  UNL     1       7.761   0.480   0.635  1.00  0.00           O  
HETATM    4  O3  UNL     1       6.332   2.695  -0.162  1.00  0.00           O  
HETATM    5  O4  UNL     1       5.347   0.195  -0.753  1.00  0.00           O  
HETATM    6  P2  UNL     1       5.601  -1.396  -0.183  1.00  0.00           P  
HETATM    7  O5  UNL     1       5.869  -1.382   1.285  1.00  0.00           O  
HETATM    8  O6  UNL     1       6.831  -2.155  -1.027  1.00  0.00           O  
HETATM    9  O7  UNL     1       4.110  -2.218  -0.474  1.00  0.00           O  
HETATM   10  P3  UNL     1       2.932  -1.085  -0.136  1.00  0.00           P  
HETATM   11  O8  UNL     1       3.147   0.123  -1.011  1.00  0.00           O  
HETATM   12  O9  UNL     1       3.101  -0.588   1.526  1.00  0.00           O  
HETATM   13  O10 UNL     1       1.353  -1.581  -0.245  1.00  0.00           O  
HETATM   14  C1  UNL     1       0.597  -0.502  -0.786  1.00  0.00           C  
HETATM   15  C2  UNL     1      -0.249  -0.052   0.381  1.00  0.00           C  
HETATM   16  O11 UNL     1      -1.152   0.905   0.050  1.00  0.00           O  
HETATM   17  C3  UNL     1      -2.293   0.619   0.750  1.00  0.00           C  
HETATM   18  N1  UNL     1      -3.492   1.226   0.346  1.00  0.00           N  
HETATM   19  C4  UNL     1      -3.837   2.497   0.562  1.00  0.00           C  
HETATM   20  N2  UNL     1      -5.112   2.709   0.141  1.00  0.00           N  
HETATM   21  C5  UNL     1      -5.545   1.548  -0.314  1.00  0.00           C  
HETATM   22  C6  UNL     1      -6.788   1.233  -0.846  1.00  0.00           C  
HETATM   23  O12 UNL     1      -7.782   2.194  -0.944  1.00  0.00           O  
HETATM   24  N3  UNL     1      -6.971  -0.032  -1.252  1.00  0.00           N  
HETATM   25  C7  UNL     1      -5.996  -0.948  -1.148  1.00  0.00           C  
HETATM   26  N4  UNL     1      -4.781  -0.636  -0.624  1.00  0.00           N  
HETATM   27  C8  UNL     1      -4.547   0.614  -0.201  1.00  0.00           C  
HETATM   28  C9  UNL     1      -2.350  -0.923   0.597  1.00  0.00           C  
HETATM   29  O13 UNL     1      -3.282  -1.491   1.412  1.00  0.00           O  
HETATM   30  C10 UNL     1      -0.912  -1.200   1.073  1.00  0.00           C  
HETATM   31  O14 UNL     1      -0.806  -0.947   2.447  1.00  0.00           O  
HETATM   32  H1  UNL     1       8.098  -0.410   0.359  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.525   2.942  -0.694  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.692  -3.145  -0.978  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.093   0.379   1.549  1.00  0.00           H  
HETATM   36  H5  UNL     1      -0.067  -0.881  -1.604  1.00  0.00           H  
HETATM   37  H6  UNL     1       1.226   0.279  -1.171  1.00  0.00           H  
HETATM   38  H7  UNL     1       0.512   0.418   1.105  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.129   0.740   1.878  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.233   3.262   1.012  1.00  0.00           H  
HETATM   41  H10 UNL     1      -7.460   3.169  -0.976  1.00  0.00           H  
HETATM   42  H11 UNL     1      -6.220  -1.947  -1.528  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.391  -1.153  -0.464  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.933  -2.291   1.907  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.536  -2.174   0.779  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.508  -1.327   2.991  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   32
CONECT    4   33
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   34
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   35
CONECT   13   14
CONECT   14   15   36   37
CONECT   15   16   30   38
CONECT   16   17
CONECT   17   18   28   39
CONECT   18   19   27
CONECT   19   20   20   40
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   41
CONECT   24   25   25
CONECT   25   26   42
CONECT   26   27   27
CONECT   28   29   30   43
CONECT   29   44
CONECT   30   31   45
CONECT   31   46
END

HMDB0000189
     RDKit          3D
Inosine triphosphate
 46 48  0  0  0  0  0  0  0  0999 V2000
    7.4796    1.1414   -1.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635    1.0976   -0.5751 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7609    0.4800    0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322    2.6948   -0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    0.1953   -0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014   -1.3959   -0.1830 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8695   -1.3815    1.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306   -2.1554   -1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -2.2183   -0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -1.0846   -0.1358 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1468    0.1226   -1.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -0.5877    1.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527   -1.5809   -0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -0.5023   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490   -0.0521    0.3812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1522    0.9050    0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.6187    0.7496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4920    1.2261    0.3462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    2.4965    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    2.7091    0.1406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5453    1.5478   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7880    1.2326   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7817    2.1943   -0.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9706   -0.0316   -1.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9960   -0.9475   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -0.6359   -0.6240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468    0.6136   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.9233    0.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2821   -1.4911    1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -1.2001    1.0733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8064   -0.9470    2.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0982   -0.4097    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247    2.9419   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6916   -3.1448   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    0.3788    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.8814   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    0.2788   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    0.4179    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.7402    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328    3.2616    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4602    3.1688   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2197   -1.9473   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915   -1.1532   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -2.2913    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -2.1737    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   -1.3270    2.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  3 32  1  0
  4 33  1  0
  8 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  1
 17 39  1  1
 19 40  1  0
 23 41  1  0
 25 42  1  0
 28 43  1  6
 29 44  1  0
 30 45  1  1
 31 46  1  0
M  END

Synonyms

Value	Source
2'-Inosine-5'-triphosphate	ChEBI
Inosine 5'-triphosphate	ChEBI
Inosine tripolyphosphate	ChEBI
O(5')-(Tetrahydroxytriphosphoryl)inosine	ChEBI
2'-Inosine-5'-triphosphoric acid	Generator
Inosine 5'-triphosphoric acid	Generator
Inosine tripolyphosphoric acid	Generator
Inosine triphosphoric acid	Generator
5'-ITP	HMDB
5-ITP	HMDB
Inosine 5	HMDB
Inosine 5'-(tetrahydrogen triphosphate)	HMDB
Inosine 5(tetrahydrogen triphosphate)	HMDB
Inosine 5-triphopshate	HMDB
ITP	HMDB
ITT	HMDB
Triphosphate, inosine	MeSH, HMDB
Inosine triphosphate	ChEBI

Molecular Formula

C₁₀H₁₅N₄O₁₄P₃

Average Mass

508.1658

Monoisotopic Mass

507.979760744

IUPAC Name

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

Traditional Name

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

CAS Registry Number

132-06-9

SMILES

O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O

InChI Identifier

InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(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,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChI Key

HAEJPQIATWHALX-KQYNXXCUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate 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 triphosphates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

inosine phosphate (CHEBI:16039 )
purine ribonucleoside 5'-triphosphate (CHEBI:16039 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.78 g/L	ALOGPS
logP	-0.67	ALOGPS
logP	-2.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.91	ChemAxon
pKa (Strongest Basic)	-0.5	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	273.34 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	93.09 m³·mol⁻¹	ChemAxon
Polarizability	38.09 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	splash10-06tb-7945400000-911379f798a6795d41e2	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00fr-3110912000-6e11d70bc57c2ac2cefe	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0a4r-0510090000-c39217a77098a2ef6d34	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-000i-3900000000-24a790aa14cc5baf5627	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-000i-3900000000-29bad6cebedb5d34080a	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-3900000000-6721b0f48e221b2bd740	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0910640000-ca4ca827b2377f31c7a4	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000090000-f84a89e3a42713c6267b	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0a4i-1910100000-e4ebb17fe534b1edd8c9	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0a4i-1910100000-bf9a27148807c79382b9	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0a4i-1910100000-71d52bf0aef0eb7d0c5f	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0a4i-1910100000-429f8c8dcb25b0b28662	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0a4i-1910100000-23dc3936ab45ed20eaa1	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0a4i-1910100000-6441367569a9dac7c371	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0a4i-1910100000-f385bdba2615cb8ad45d	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0a4i-1910100000-320cde1d7edc67f53fea	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-4900000000-10da9b503b185c40541b	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0a4i-1910100000-5bb80a2cd0e075305d28	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-4900000000-acba55c9081709d6c1c6	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-4900000000-a930f37df9b0d779d860	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0911410000-146df23821068dac1422	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-089ed929e640785bf5e6	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-8da20c40f471761cfb80	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-0930380000-11dcd43e3adf07afdbed	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-3930000000-2ea125b3b69cf05d6b28	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9300000000-cf4801eb928997ac07cf	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900010000-dd3ef3112278ce2b38f7	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
2D NMR	[¹H, ¹H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)		2012-12-04	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-05	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	693.0
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (retained)	2025-10-23	543.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	97.0
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	310.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	332.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	238.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	758.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	847.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	1012.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	139.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	391.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	161.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	28.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	574.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	848.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	77.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	244.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	641.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	560.2

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Inosine triphosphate_TMS_1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	2077.79
Gas Chromatography	Inosine triphosphate_TMS_2	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard non polar	2025-10-23	1611.75
Gas Chromatography	Inosine triphosphate_TMS_3	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1367.29
Gas Chromatography	Inosine triphosphate_TMS_4	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O	standard non polar	2025-10-23	1589.82
Gas Chromatography	Inosine triphosphate_TMS_5	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	2385.99
Gas Chromatography	Inosine triphosphate_TMS_6	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	1550.85
Gas Chromatography	Inosine triphosphate_TMS_7	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	1692.88
Gas Chromatography	Inosine triphosphate_TMS_8	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1981.09
Gas Chromatography	Inosine triphosphate_TMS_9	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	2130.83
Gas Chromatography	Inosine triphosphate_TMS_10	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	1290.46
Gas Chromatography	Inosine triphosphate_TMS_11	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	1592.29
Gas Chromatography	Inosine triphosphate_TMS_12	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2814.51
Gas Chromatography	Inosine triphosphate_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)OP(=O)(O)O)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard non polar	2025-10-23	1748.92
Gas Chromatography	Inosine triphosphate_TMS_14	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard non polar	2025-10-23	2047.12
Gas Chromatography	Inosine triphosphate_TMS_15	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard non polar	2025-10-23	1374.83
Gas Chromatography	Inosine triphosphate_TMS_16	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1599.85
Gas Chromatography	Inosine triphosphate_TMS_17	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1201.64
Gas Chromatography	Inosine triphosphate_TMS_18	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1262.3
Gas Chromatography	Inosine triphosphate_TMS_19	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard non polar	2025-10-23	2040.45
Gas Chromatography	Inosine triphosphate_TMS_20	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	2509.39
Gas Chromatography	Inosine triphosphate_TMS_21	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	1740.17
Gas Chromatography	Inosine triphosphate_TMS_22	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	1582.58
Gas Chromatography	Inosine triphosphate_TMS_23	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1962.41
Gas Chromatography	Inosine triphosphate_TMS_24	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	3255.84
Gas Chromatography	Inosine triphosphate_TMS_25	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	2473.94
Gas Chromatography	Inosine triphosphate_TMS_26	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	1107.84
Gas Chromatography	Inosine triphosphate_TMS_27	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2331.03
Gas Chromatography	Inosine triphosphate_TMS_28	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2115.73
Gas Chromatography	Inosine triphosphate_TMS_29	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2395.97
Gas Chromatography	Inosine triphosphate_TMS_30	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	3113.23
Gas Chromatography	Inosine triphosphate_TMS_31	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	2762.78
Gas Chromatography	Inosine triphosphate_TMS_32	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	1060.11
Gas Chromatography	Inosine triphosphate_TMS_33	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	1221.06
Gas Chromatography	Inosine triphosphate_TMS_34	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1663.19
Gas Chromatography	Inosine triphosphate_TMS_35	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2123.56
Gas Chromatography	Inosine triphosphate_TMS_36	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1552.59
Gas Chromatography	Inosine triphosphate_TMS_37	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard non polar	2025-10-23	2254.07
Gas Chromatography	Inosine triphosphate_TMS_38	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard non polar	2025-10-23	2527.88
Gas Chromatography	Inosine triphosphate_TMS_39	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard non polar	2025-10-23	1827.85
Gas Chromatography	Inosine triphosphate_TMS_40	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard non polar	2025-10-23	2265.75
Gas Chromatography	Inosine triphosphate_TMS_41	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1523.66
Gas Chromatography	Inosine triphosphate_TMS_42	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	2050.28
Gas Chromatography	Inosine triphosphate_TMS_43	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1426.22
Gas Chromatography	Inosine triphosphate_TMS_44	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1225.69
Gas Chromatography	Inosine triphosphate_TMS_45	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	2207.44
Gas Chromatography	Inosine triphosphate_TMS_46	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1261.74
Gas Chromatography	Inosine triphosphate_TMS_47	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	2050.94
Gas Chromatography	Inosine triphosphate_TMS_48	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2149.6
Gas Chromatography	Inosine triphosphate_TMS_49	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1980.03
Gas Chromatography	Inosine triphosphate_TMS_50	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	3057.41
Gas Chromatography	Inosine triphosphate_TMS_51	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	772.116
Gas Chromatography	Inosine triphosphate_TMS_52	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	1162.38
Gas Chromatography	Inosine triphosphate_TMS_53	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	1488.44
Gas Chromatography	Inosine triphosphate_TMS_54	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	832.866
Gas Chromatography	Inosine triphosphate_TMS_55	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1326.93
Gas Chromatography	Inosine triphosphate_TMS_56	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1778.34
Gas Chromatography	Inosine triphosphate_TMS_57	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1521.54
Gas Chromatography	Inosine triphosphate_TMS_58	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	335.431
Gas Chromatography	Inosine triphosphate_TMS_59	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	1319.33
Gas Chromatography	Inosine triphosphate_TMS_60	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	2151.13
Gas Chromatography	Inosine triphosphate_TMS_61	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	1596.42
Gas Chromatography	Inosine triphosphate_TMS_62	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1967.88
Gas Chromatography	Inosine triphosphate_TMS_63	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2456.73
Gas Chromatography	Inosine triphosphate_TMS_64	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	978.561
Gas Chromatography	Inosine triphosphate_TMS_65	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2246.09
Gas Chromatography	Inosine triphosphate_TMS_66	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard non polar	2025-10-23	843.246
Gas Chromatography	Inosine triphosphate_TMS_67	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard non polar	2025-10-23	2501.39
Gas Chromatography	Inosine triphosphate_TMS_68	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard non polar	2025-10-23	426.565
Gas Chromatography	Inosine triphosphate_TMS_69	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1454.39
Gas Chromatography	Inosine triphosphate_TMS_70	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1908.02
Gas Chromatography	Inosine triphosphate_TMS_71	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1342.94
Gas Chromatography	Inosine triphosphate_TMS_72	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	3081.26
Gas Chromatography	Inosine triphosphate_TMS_73	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1995.18
Gas Chromatography	Inosine triphosphate_TMS_74	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1012.83
Gas Chromatography	Inosine triphosphate_TMS_75	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1463.52
Gas Chromatography	Inosine triphosphate_TMS_76	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2319.66
Gas Chromatography	Inosine triphosphate_TMS_77	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	2975.16
Gas Chromatography	Inosine triphosphate_TMS_78	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	3601.12
Gas Chromatography	Inosine triphosphate_TMS_79	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	1940.56
Gas Chromatography	Inosine triphosphate_TMS_80	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2451.94
Gas Chromatography	Inosine triphosphate_TMS_81	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2338.19
Gas Chromatography	Inosine triphosphate_TMS_82	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1908.59
Gas Chromatography	Inosine triphosphate_TMS_83	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard non polar	2025-10-23	3171.26
Gas Chromatography	Inosine triphosphate_TMS_84	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2733.76
Gas Chromatography	Inosine triphosphate_TMS_85	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1688.6
Gas Chromatography	Inosine triphosphate_TMS_86	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1634.79
Gas Chromatography	Inosine triphosphate_TMS_87	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard non polar	2025-10-23	2671.54
Gas Chromatography	Inosine triphosphate_TMS_88	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	2361.16
Gas Chromatography	Inosine triphosphate_TMS_1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	2095.65
Gas Chromatography	Inosine triphosphate_TMS_2	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard polar	2025-10-23	2083.1
Gas Chromatography	Inosine triphosphate_TMS_3	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	standard polar	2025-10-23	2507.62
Gas Chromatography	Inosine triphosphate_TMS_4	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O	standard polar	2025-10-23	1998.53
Gas Chromatography	Inosine triphosphate_TMS_5	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	3275.74
Gas Chromatography	Inosine triphosphate_TMS_6	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	2675.51
Gas Chromatography	Inosine triphosphate_TMS_7	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	2205.16
Gas Chromatography	Inosine triphosphate_TMS_8	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1763.66
Gas Chromatography	Inosine triphosphate_TMS_9	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	2802.45
Gas Chromatography	Inosine triphosphate_TMS_10	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	2831.0
Gas Chromatography	Inosine triphosphate_TMS_11	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	2064.93
Gas Chromatography	Inosine triphosphate_TMS_12	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2317.63
Gas Chromatography	Inosine triphosphate_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)OP(=O)(O)O)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard polar	2025-10-23	2582.17
Gas Chromatography	Inosine triphosphate_TMS_14	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard polar	2025-10-23	1697.28
Gas Chromatography	Inosine triphosphate_TMS_15	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard polar	2025-10-23	2175.64
Gas Chromatography	Inosine triphosphate_TMS_16	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	standard polar	2025-10-23	2178.76
Gas Chromatography	Inosine triphosphate_TMS_17	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O	standard polar	2025-10-23	1899.37
Gas Chromatography	Inosine triphosphate_TMS_18	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	1430.4
Gas Chromatography	Inosine triphosphate_TMS_19	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard polar	2025-10-23	1912.69
Gas Chromatography	Inosine triphosphate_TMS_20	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	1250.74
Gas Chromatography	Inosine triphosphate_TMS_21	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	1998.42
Gas Chromatography	Inosine triphosphate_TMS_22	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	2484.12
Gas Chromatography	Inosine triphosphate_TMS_23	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	1368.71
Gas Chromatography	Inosine triphosphate_TMS_24	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	1044.09
Gas Chromatography	Inosine triphosphate_TMS_25	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	2639.04
Gas Chromatography	Inosine triphosphate_TMS_26	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	1109.69
Gas Chromatography	Inosine triphosphate_TMS_27	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	3014.92
Gas Chromatography	Inosine triphosphate_TMS_28	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1169.11
Gas Chromatography	Inosine triphosphate_TMS_29	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2106.45
Gas Chromatography	Inosine triphosphate_TMS_30	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	2888.02
Gas Chromatography	Inosine triphosphate_TMS_31	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	2555.84
Gas Chromatography	Inosine triphosphate_TMS_32	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	2648.94
Gas Chromatography	Inosine triphosphate_TMS_33	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	802.757
Gas Chromatography	Inosine triphosphate_TMS_34	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	1711.22
Gas Chromatography	Inosine triphosphate_TMS_35	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2352.57
Gas Chromatography	Inosine triphosphate_TMS_36	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	140.346
Gas Chromatography	Inosine triphosphate_TMS_37	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard polar	2025-10-23	3263.95
Gas Chromatography	Inosine triphosphate_TMS_38	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard polar	2025-10-23	2009.9
Gas Chromatography	Inosine triphosphate_TMS_39	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard polar	2025-10-23	1364.76
Gas Chromatography	Inosine triphosphate_TMS_40	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard polar	2025-10-23	2215.29
Gas Chromatography	Inosine triphosphate_TMS_41	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O	standard polar	2025-10-23	2761.62
Gas Chromatography	Inosine triphosphate_TMS_42	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	2109.95
Gas Chromatography	Inosine triphosphate_TMS_43	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	1600.94
Gas Chromatography	Inosine triphosphate_TMS_44	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	2659.18
Gas Chromatography	Inosine triphosphate_TMS_45	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	2276.43
Gas Chromatography	Inosine triphosphate_TMS_46	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2353.92
Gas Chromatography	Inosine triphosphate_TMS_47	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	1680.07
Gas Chromatography	Inosine triphosphate_TMS_48	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	1915.95
Gas Chromatography	Inosine triphosphate_TMS_49	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2442.6
Gas Chromatography	Inosine triphosphate_TMS_50	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2413.67
Gas Chromatography	Inosine triphosphate_TMS_51	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	1247.34
Gas Chromatography	Inosine triphosphate_TMS_52	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	1624.23
Gas Chromatography	Inosine triphosphate_TMS_53	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	1248.26
Gas Chromatography	Inosine triphosphate_TMS_54	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	163.025
Gas Chromatography	Inosine triphosphate_TMS_55	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1110.48
Gas Chromatography	Inosine triphosphate_TMS_56	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2449.03
Gas Chromatography	Inosine triphosphate_TMS_57	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1394.1
Gas Chromatography	Inosine triphosphate_TMS_58	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	3198.7
Gas Chromatography	Inosine triphosphate_TMS_59	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	1172.74
Gas Chromatography	Inosine triphosphate_TMS_60	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	1714.82
Gas Chromatography	Inosine triphosphate_TMS_61	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	1326.8
Gas Chromatography	Inosine triphosphate_TMS_62	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	1799.06
Gas Chromatography	Inosine triphosphate_TMS_63	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2715.67
Gas Chromatography	Inosine triphosphate_TMS_64	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2570.82
Gas Chromatography	Inosine triphosphate_TMS_65	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2868.38
Gas Chromatography	Inosine triphosphate_TMS_66	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard polar	2025-10-23	2595.73
Gas Chromatography	Inosine triphosphate_TMS_67	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard polar	2025-10-23	2611.6
Gas Chromatography	Inosine triphosphate_TMS_68	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard polar	2025-10-23	1681.95
Gas Chromatography	Inosine triphosphate_TMS_69	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	1447.73
Gas Chromatography	Inosine triphosphate_TMS_70	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	1782.22
Gas Chromatography	Inosine triphosphate_TMS_71	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	1342.05
Gas Chromatography	Inosine triphosphate_TMS_72	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	4226.99
Gas Chromatography	Inosine triphosphate_TMS_73	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	1528.48
Gas Chromatography	Inosine triphosphate_TMS_74	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	1297.82
Gas Chromatography	Inosine triphosphate_TMS_75	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2162.71
Gas Chromatography	Inosine triphosphate_TMS_76	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	1997.0
Gas Chromatography	Inosine triphosphate_TMS_77	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	2632.49
Gas Chromatography	Inosine triphosphate_TMS_78	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	1637.48
Gas Chromatography	Inosine triphosphate_TMS_79	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	1828.22
Gas Chromatography	Inosine triphosphate_TMS_80	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2113.36
Gas Chromatography	Inosine triphosphate_TMS_81	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1633.29
Gas Chromatography	Inosine triphosphate_TMS_82	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2170.79
Gas Chromatography	Inosine triphosphate_TMS_83	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@@H]1O	standard polar	2025-10-23	1596.6
Gas Chromatography	Inosine triphosphate_TMS_84	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2320.6
Gas Chromatography	Inosine triphosphate_TMS_85	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	650.302
Gas Chromatography	Inosine triphosphate_TMS_86	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2157.87
Gas Chromatography	Inosine triphosphate_TMS_87	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(O)N=CN=C21	standard polar	2025-10-23	2318.85
Gas Chromatography	Inosine triphosphate_TMS_88	C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	562.408

Biological Properties

Cellular Locations

Cytoplasm
Mitochondria
Nucleus

Biospecimen Locations

Erythrocyte
Feces

Tissue Locations

Erythrocyte

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
MMDBp0192097	Inosine triphosphate pyrophosphatase	Unknown	Q9BY32	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
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
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	Proteobacteria	3	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; Chicken ; Cattle	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	427	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	Proteobacteria	310	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; Chicken ; Cattle	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	146	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; Cattle	Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	3	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	129	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	13	Human feces; Human	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	7	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	Euryarchaeota	14		Metabolic reconstruction
Archaea/Archaea	Crenarchaeota	16		Metabolic reconstruction
Archaea/Archaea	Korarchaeota	1
Eukaryota/Fungi	Ascomycota	23	Human feces; Human saliva	Unknown
Eukaryota/Fungi	Chytridiomycota	1
Eukaryota/Fungi	Basidiomycota	4
Eukaryota/Fungi	Microsporidia	2
Bacteria/Eubacteria	Acidobacteria	1
Bacteria/Eubacteria	Aquificae	3
Bacteria/Eubacteria	Chlamydiae	10	Human ; Sheep ; Cat
Bacteria/Eubacteria	Chlorobi	1
Bacteria/Eubacteria	Deinococcus-thermus	5
Bacteria/Eubacteria	Dictyoglomi	1
Bacteria/Eubacteria	Elusimicrobia	1
Bacteria/Eubacteria	Cyanobacteria	10
Bacteria	nah	1
Bacteria/Eubacteria	Thermotogae	2
Bacteria/Eubacteria	Nitrospirae	1

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
Human Erythrocyte	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0000189

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021902

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C00081

BioCyc ID

ITP

BiGG ID

Not Available

Wikipedia Link

Inosine triphosphate

METLIN ID

Not Available

PubChem Compound

8583

PDB ID

Not Available

ChEBI ID

16039

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Henderson JF, Zombor G, Fraser JH, McCoy EE, Verhoef V, Morris AJ: Factors affecting inosinate synthesis and inosine triphosphate accumulation in human erythrocytes. Can J Biochem. 1977 Apr;55(4):359-64. doi: 10.1139/o77-049. [PubMed:15708 ]
Soder C, Henderson JF, Zombor G, McCoy EE, Verhoef V, Morris AJ: Relationships between nucleoside triphosphate pyrophosphohydrolase activity and inosine triphosphate accumulation in human erythrocytes. Can J Biochem. 1976 Oct;54(10):843-7. doi: 10.1139/o76-121. [PubMed:990987 ]
Fraser JH, Meyers H, Henderson JF, Brox LW, McCoy EE: Individual variation in inosine triphosphate accumulation in human erythrocytes. Clin Biochem. 1975 Dec;8(6):353-64. doi: 10.1016/s0009-9120(75)93685-1. [PubMed:1204209 ]
Zachara B, Lewandowski J: Isolation and identification of inosine triphosphate from human erythrocytes. Biochim Biophys Acta. 1974 Jun 27;353(2):253-9. doi: 10.1016/0005-2787(74)90190-7. [PubMed:4842021 ]
Zachara B, Kopff M: Activity of inosine triphosphate pyrophosphohydrolase in fresh and stored human erythrocytes. Haematologia (Budap). 1981;14(3):277-83. [PubMed:6120123 ]
Kopff M, Zachara B, Klem J, Zakrzewska I: [Accumulation of inosine triphosphate in human erythrocytes as a function of ITP-pyrophosphohydrolase activity]. Acta Haematol Pol. 1983 Jul-Dec;14(3-4):165-71. [PubMed:6147059 ]
Klinker JF, Seifert R: Functionally nonequivalent interactions of guanosine 5'-triphosphate, inosine 5'-triphosphate, and xanthosine 5'-triphosphate with the retinal G-protein, transducin, and with Gi-proteins in HL-60 leukemia cell membranes. Biochem Pharmacol. 1997 Sep 1;54(5):551-62. doi: 10.1016/s0006-2952(97)00205-0. [PubMed:9337071 ]
Mikami T, Yoshino Y, Ito A: Does a relationship exist between the urate pool in the body and lipid peroxidation during exercise? Free Radic Res. 2000 Jan;32(1):31-9. doi: 10.1080/10715760000300041. [PubMed:10625215 ]
Lin S, McLennan AG, Ying K, Wang Z, Gu S, Jin H, Wu C, Liu W, Yuan Y, Tang R, Xie Y, Mao Y: Cloning, expression, and characterization of a human inosine triphosphate pyrophosphatase encoded by the itpa gene. J Biol Chem. 2001 Jun 1;276(22):18695-701. doi: 10.1074/jbc.M011084200. Epub 2001 Mar 13. [PubMed:11278832 ]
Vormittag W, Brannath W: As to the clastogenic-, sister-chromatid exchange inducing-and cytotoxic activity of inosine triphosphate in cultures of human peripheral lymphocytes. Mutat Res. 2001 May 9;476(1-2):71-81. doi: 10.1016/s0027-5107(01)00085-9. [PubMed:11336985 ]
Dutta TK, Goel A, Ghotekar LH, Hamide A, Badhe BA, Basu D: Dapsone in treatment of chronic idiopathic thrombocytopenic purpura in adults. J Assoc Physicians India. 2001 Apr;49:421-5. [PubMed:11762611 ]
Sumi S, Marinaki AM, Arenas M, Fairbanks L, Shobowale-Bakre M, Rees DC, Thein SL, Ansari A, Sanderson J, De Abreu RA, Simmonds HA, Duley JA: Genetic basis of inosine triphosphate pyrophosphohydrolase deficiency. Hum Genet. 2002 Oct;111(4-5):360-7. doi: 10.1007/s00439-002-0798-z. Epub 2002 Aug 15. [PubMed:12384777 ]

Showing metabocard for Inosine triphosphate (MMDBc0029478)

MOL for #<Metabolite:0x00007f2e50dd8918>

3D MOL for #<Metabolite:0x00007f2e50dd8918>

3D SDF for #<Metabolite:0x00007f2e50dd8918>

3D-SDF for #<Metabolite:0x00007f2e50dd8918>

PDB for #<Metabolite:0x00007f2e50dd8918>

3D PDB for #<Metabolite:0x00007f2e50dd8918>

SMILES for #<Metabolite:0x00007f2e50dd8918>

INCHI for #<Metabolite:0x00007f2e50dd8918>

Structure for #<Metabolite:0x00007f2e50dd8918>

3D Structure for #<Metabolite:0x00007f2e50dd8918>