Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37877
Common Name:	Phenylglyoxylic acid
Systematic Name:	2-oxo-2-phenylacetic acid
RefMet Name:	Phenylglyoxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	150.0317 (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:	C8H6O3
InChIKey:	FAQJJMHZNSSFSM-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoyl derivatives [C0000321]
ClassyFire direct parent:	Benzoyl derivatives [C0000321]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)C(=O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11915
CHEBI ID:	18280
HMDB ID:	HMDB0001587
KEGG ID:	C02137
Chemspider ID:	11421
BMRB ID:	bmse000743
EPA CompTox DB:	DTXCID30132484
Plant Metabolite Hub(Pmhub):	MS000000993

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