Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63690
Common Name:	2-hydroxy-ATP
Systematic Name:	2-hydroxyadenosine 5'-(tetrahydrogen triphosphate)
Synonyms:	2-hydroxyadenosine 5'-triphosphate [PubChem Synonyms]
Exact Mass:	522.9907 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H16N5O14P3
InChIKey:	DJHOBIUAJLDRDQ-UUOKFMHZSA-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]
SMILES:	C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)nc(nc23)O)O1)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
Studies:	-

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PubChem CID:	12942934
CHEBI ID:	65119

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