Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:04:53 UTC |
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Update date | 2015-10-09 22:29:13 UTC |
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Primary ID | FDB021902 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Inosine triphosphate |
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Description | Inosine 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) [HMDB] |
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CAS Number | 132-06-9 |
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Structure | |
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Synonyms | Synonym | Source |
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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 | 2'-Inosine-5'-triate | ChEBI | 2'-Inosine-5'-triic acid | Generator | 2'-inosine-5'-triphosphate | hmdb | Inosine 5'-(tetrahydrogen triate) | HMDB | inosine 5'-(tetrahydrogen triphosphate) | hmdb | Inosine 5'-triate | ChEBI | Inosine 5'-triic acid | Generator | Inosine 5(tetrahydrogen triate) | HMDB | Inosine triate | ChEBI | Inosine triic acid | Generator | Inosine triphosphic acid | hmdb | Inosine tripolyate | ChEBI | Inosine tripolyic acid | Generator | O(5')-(Tetrahydroxytrioryl)inosine | ChEBI |
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Predicted Properties | |
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Chemical Formula | C10H15N4O14P3 |
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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 |
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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 |
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InChI Key | HAEJPQIATWHALX-KQYNXXCUSA-N |
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Isomeric 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 |
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Average Molecular Weight | 508.1658 |
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Monoisotopic Molecular Weight | 507.979760744 |
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Classification |
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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. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | Purine nucleotides |
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Sub Class | Purine ribonucleotides |
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Direct Parent | Purine ribonucleoside triphosphates |
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Alternative Parents | |
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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
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Biological location: Source: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Inosine triphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06tb-7945400000-911379f798a6795d41e2 | Spectrum | Predicted GC-MS | Inosine triphosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00fr-3110912000-6e11d70bc57c2ac2cefe | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_2_16, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_3_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Inosine triphosphate, TMS_3_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-0a4r-0510090000-c39217a77098a2ef6d34 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-000i-3900000000-24a790aa14cc5baf5627 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-000i-3900000000-29bad6cebedb5d34080a | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-0a6r-3900000000-6721b0f48e221b2bd740 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0910640000-ca4ca827b2377f31c7a4 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000090000-f84a89e3a42713c6267b | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0a4i-1910100000-e4ebb17fe534b1edd8c9 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0a4i-1910100000-bf9a27148807c79382b9 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0a4i-1910100000-71d52bf0aef0eb7d0c5f | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0a4i-1910100000-429f8c8dcb25b0b28662 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0a4i-1910100000-23dc3936ab45ed20eaa1 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0a4i-1910100000-6441367569a9dac7c371 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0a4i-1910100000-f385bdba2615cb8ad45d | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0a4i-1910100000-320cde1d7edc67f53fea | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-000i-4900000000-10da9b503b185c40541b | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0a4i-1910100000-5bb80a2cd0e075305d28 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-000i-4900000000-acba55c9081709d6c1c6 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-000i-4900000000-a930f37df9b0d779d860 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0911410000-146df23821068dac1422 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-089ed929e640785bf5e6 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0900000000-8da20c40f471761cfb80 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4r-0930380000-11dcd43e3adf07afdbed | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-3930000000-2ea125b3b69cf05d6b28 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9300000000-cf4801eb928997ac07cf | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900010000-dd3ef3112278ce2b38f7 | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, D2O, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, D2O, experimental) | | 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) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 8265 |
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ChEMBL ID | CHEMBL1233686 |
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KEGG Compound ID | C00081 |
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Pubchem Compound ID | 8583 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16039 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB00189 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | 33780 |
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KNApSAcK ID | Not Available |
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HET ID | ITT |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | ITP |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Name | Gene Name | UniProt ID |
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Glucokinase | GCK | P35557 | Hexokinase-3 | HK3 | P52790 | Hexokinase-2 | HK2 | P52789 | Uridine-cytidine kinase-like 1 | UCKL1 | Q9NWZ5 |
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Pathways | |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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