Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37169
Common Name:	Phosphoenolpyruvic acid
Systematic Name:	2-(phosphonooxy)prop-2-enoic acid
RefMet Name:	Phosphoenolpyruvic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	167.9824 (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:	C3H5O6P
InChIKey:	DTBNBXWJWCWCIK-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic phosphoric acids and derivatives [C0000402]
ClassyFire subclass:	Phosphate esters [C0000408]
ClassyFire direct parent:	Phosphate esters [C0000408]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=C(C(=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:	1005
CHEBI ID:	44897
HMDB ID:	HMDB0000263
KEGG ID:	C00074
Chemspider ID:	980
METLIN ID:	5264
BMRB ID:	bmse000107
MetaCyc ID:	PHOSPHO-ENOL-PYRUVATE
NP-MRD ID(NMR):	NP0000287
Plant Metabolite Hub(Pmhub):	MS000000896

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