Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39041
Common Name:	2-Oxo-3-hydroxy-4-phosphobutanoic acid
Systematic Name:	(3R)-3-hydroxy-2-oxo-4-(phosphonooxy)butanoic acid
RefMet Name:	2-Oxo-3-hydroxy-4-phosphobutanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	213.9879 (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:	C4H7O8P
InChIKey:	MZJFVXDTNBHTKZ-UWTATZPHSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty acids
LIPID MAPS subclass:	Hydroxy FA
SMILES:	C([C@H](C(=O)C(=O)O)O)OP(=O)(O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21145142
CHEBI ID:	27951
HMDB ID:	HMDB0006801
KEGG ID:	C06054
MetaCyc ID:	3OH-4P-OH-ALPHA-KETOBUTYRATE
Plant Metabolite Hub(Pmhub):	MS000018985

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