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Showing metabocard for Inosine triphosphate (HMDB0000189)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:38:59 UTC
HMDB IDHMDB0000189
Secondary Accession Numbers
  • HMDB00189
Metabolite Identification
Common NameInosine triphosphate
DescriptionInosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) 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 deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000189 (Inosine triphosphate)

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
Download

3D MOL for HMDB0000189 (Inosine triphosphate)

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
Download

3D SDF for HMDB0000189 (Inosine triphosphate)

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>
HMDB0000189

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0000189 (Inosine triphosphate)

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
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PDB for HMDB0000189 (Inosine triphosphate)

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
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3D PDB for HMDB0000189 (Inosine triphosphate)

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
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SMILES for HMDB0000189 (Inosine triphosphate)

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
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INCHI for HMDB0000189 (Inosine triphosphate)

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
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC10H15N4O14P3
Average Molecular Weight508.1658
Monoisotopic Molecular Weight507.979760744
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 Number132-06-9
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 KeyHAEJPQIATWHALX-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.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct ParentPurine 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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility903.5 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg187.30230932474
[M-H]-Not Available188.5http://allccs.zhulab.cn/database/detail?ID=AllCCS00000100
[M+H]+Not Available192.6http://allccs.zhulab.cn/database/detail?ID=AllCCS00000100
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Mitochondria
  • Nucleus
Biospecimen LocationsNot Available
Tissue Locations
  • Erythrocyte
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021902
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC00081
BioCyc IDITP
BiGG IDNot Available
Wikipedia LinkInosine triphosphate
METLIN IDNot Available
PubChem Compound8583
PDB IDNot Available
ChEBI ID16039
Food Biomarker OntologyNot Available
VMH IDITP
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNakayama, Kiyoshi; Tanaka, Haruo. Fermentative preparation of inosine di- and triphosphate. Jpn. Tokkyo Koho (1972), 2 pp.
Material Safety Data Sheet (MSDS)Not Available
General References

Only showing the first 10 proteins. There are 28 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Ectonucleoside triphosphate diphosphohydrolase 1
General function:
Involved in hydrolase activity
Specific function:
In the nervous system, could hydrolyze ATP and other nucleotides to regulate purinergic neurotransmission. Could also be implicated in the prevention of platelet aggregation by hydrolyzing platelet-activating ADP to AMP. Hydrolyzes ATP and ADP equally well.
Gene Name:
ENTPD1
Uniprot ID:
P49961
Molecular weight:
58706.0
Reactions
Inosine triphosphate + Water → IDP + Phosphatedetails
Enzyme Details
2. Soluble calcium-activated nucleotidase 1
General function:
Involved in calcium ion binding
Specific function:
Calcium-dependent nucleotidase with a preference for UDP. The order of activity with different substrates is UDP > GDP > UTP > GTP. Has very low activity towards ADP and even lower activity towards ATP. Does not hydrolyze AMP and GMP. Involved in proteoglycan synthesis.
Gene Name:
CANT1
Uniprot ID:
Q8WVQ1
Molecular weight:
44839.24
Enzyme Details
3. Ectonucleoside triphosphate diphosphohydrolase 3
General function:
Involved in hydrolase activity
Specific function:
Has a threefold preference for the hydrolysis of ATP over ADP.
Gene Name:
ENTPD3
Uniprot ID:
O75355
Molecular weight:
59104.76
Reactions
Inosine triphosphate + Water → IDP + Phosphatedetails
Enzyme Details
4. Uridine-cytidine kinase 1
General function:
Involved in ATP binding
Specific function:
Phosphorylates uridine and cytidine to uridine monophosphate and cytidine monophosphate. Does not phosphorylate deoxyribonucleosides or purine ribonucleosides. Can use ATP or GTP as a phosphate donor. Can also phosphorylate cytidine and uridine nucleoside analogs such as 6-azauridine, 5-fluorouridine, 4-thiouridine, 5-bromouridine, N(4)-acetylcytidine, N(4)-benzoylcytidine, 5-fluorocytidine, 2-thiocytidine, 5-methylcytidine, and N(4)-anisoylcytidine.
Gene Name:
UCK1
Uniprot ID:
Q9HA47
Molecular weight:
22760.43
Reactions
Inosine triphosphate + Cytidine → IDP + Cytidine monophosphatedetails
Inosine triphosphate + Uridine → IDP + Uridine 5'-monophosphatedetails
Enzyme Details
5. Nucleoside diphosphate kinase, mitochondrial
General function:
Involved in nucleoside diphosphate kinase activity
Specific function:
Major role in the synthesis of nucleoside triphosphates other than ATP (By similarity).
Gene Name:
NME4
Uniprot ID:
O00746
Molecular weight:
20658.45
Reactions
Adenosine triphosphate + IDP → ADP + Inosine triphosphatedetails
Enzyme Details
6. Nucleoside diphosphate kinase A
General function:
Involved in nucleoside diphosphate kinase activity
Specific function:
Major role in the synthesis of nucleoside triphosphates other than ATP. Possesses nucleoside-diphosphate kinase, serine/threonine-specific protein kinase, geranyl and farnesyl pyrophosphate kinase, histidine protein kinase and 3'-5' exonuclease activities. Involved in cell proliferation, differentiation and development, signal transduction, G protein-coupled receptor endocytosis, and gene expression. Required for neural development including neural patterning and cell fate determination.
Gene Name:
NME1
Uniprot ID:
P15531
Molecular weight:
17148.635
Reactions
Adenosine triphosphate + IDP → ADP + Inosine triphosphatedetails
Enzyme Details
7. Nucleoside diphosphate kinase 7
General function:
Involved in nucleoside diphosphate kinase activity
Specific function:
Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate.
Gene Name:
NME7
Uniprot ID:
Q9Y5B8
Molecular weight:
42491.365
Reactions
Adenosine triphosphate + IDP → ADP + Inosine triphosphatedetails
Enzyme Details
8. Nucleoside diphosphate kinase B
General function:
Involved in nucleoside diphosphate kinase activity
Specific function:
Major role in the synthesis of nucleoside triphosphates other than ATP. Negatively regulates Rho activity by interacting with AKAP13/LBC. Acts as a transcriptional activator of the MYC gene; binds DNA non-specifically (PubMed:8392752). Exhibits histidine protein kinase activity.
Gene Name:
NME2
Uniprot ID:
P22392
Molecular weight:
30136.92
Reactions
Adenosine triphosphate + IDP → ADP + Inosine triphosphatedetails
Enzyme Details
9. Nucleoside diphosphate kinase 3
General function:
Involved in nucleoside diphosphate kinase activity
Specific function:
Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate. Probably has a role in normal hematopoiesis by inhibition of granulocyte differentiation and induction of apoptosis.
Gene Name:
NME3
Uniprot ID:
Q13232
Molecular weight:
19014.85
Reactions
Adenosine triphosphate + IDP → ADP + Inosine triphosphatedetails
Enzyme Details
10. Nucleoside diphosphate kinase 6
General function:
Involved in nucleoside diphosphate kinase activity
Specific function:
Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate. Inhibitor of p53-induced apoptosis.
Gene Name:
NME6
Uniprot ID:
O75414
Molecular weight:
22002.965
Reactions
Adenosine triphosphate + IDP → ADP + Inosine triphosphatedetails

Only showing the first 10 proteins. There are 28 proteins in total.

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