Metabolomics Structure Database

 
MW REGNO: 37124
Common Name:Inosine triphosphate
Systematic 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
RefMet Name:ITP
Synonyms: [PubChem Synonyms]
Exact Mass:
507.9798 (neutral)    Calculate m/z:
Formula:C10H15N4O14P3
InChIKey:HAEJPQIATWHALX-KQYNXXCUSA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Purine nucleotides [C0001506]
ClassyFire subclass:Purine ribonucleotides [C0001544]
ClassyFire direct parent:Purine ribonucleoside triphosphates [C0001619]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:135398643
CHEBI ID:16039
HMDB ID:HMDB0000189
KEGG ID:C00081
Chemspider ID:8265
METLIN ID:5204
BMRB ID:bmse000255
MetaCyc ID:ITP
NP-MRD ID(NMR):NP0000216
EPA CompTox DB:DTXCID90201968
Plant Metabolite Hub(Pmhub):MS000000871

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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