RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136116
RefMet name	Phenylglyoxylic acid
Systematic name	2-oxo-2-phenylacetic acid
Synonyms	PubChem Synonyms
Exact mass	150.031695 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C8H6O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37877 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
InChIKey	FAQJJMHZNSSFSM-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc(cc1)C(=O)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Phenylacetic acids
Sub Class	Phenylacetic acids
Distribution of Phenylglyoxylic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Phenylglyoxylic acid
External Links
Pubchem CID	11915
ChEBI ID	18280
KEGG ID	C02137
HMDB ID	HMDB0001587
Chemspider ID	11421
EPA CompTox	DTXCID30132484
Spectral data for Phenylglyoxylic acid standards
BMRB ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)