RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0040766
RefMet name	Phenylpyruvic acid
Systematic name	2-oxo-3-phenylpropanoic acid
Synonyms	PubChem Synonyms
Exact mass	164.047345 (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	C9H8O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37133 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKey	BTNMPGBKDVTSJY-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc(cc1)CC(=O)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Phenylpropanoids
Sub Class	Cinnamic acids
Distribution of Phenylpyruvic 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 Phenylpyruvic acid
External Links
Pubchem CID	997
ChEBI ID	30851
KEGG ID	C00166
HMDB ID	HMDB0000205
Chemspider ID	972
MetaCyc ID	PHENYL-PYRUVATE
EPA CompTox	DTXCID9022281
Spectral data for Phenylpyruvic acid standards
NP-MRD 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)

Table of KEGG reactions in human pathways involving Phenylpyruvic acid

Rxn ID	KEGG Reaction	Enzyme
R00688	L-Phenylalanine + H2O + NAD+ <=> Phenylpyruvate + Ammonia + NADH + H+	L-phenylalanine:NAD+ oxidoreductase (deaminating)
R00689	L-Phenylalanine + H2O + Oxygen <=> Phenylpyruvate + Ammonia + Hydrogen peroxide	L-Phenylalanine:oxygen oxidoreductase (deaminating)
R00692	L-Phenylalanine + Pyruvate <=> Phenylpyruvate + L-Alanine	L-phenylalanine:pyruvate aminotransferase
R00694	L-Phenylalanine + 2-Oxoglutarate <=> Phenylpyruvate + L-Glutamate	L-Phenylalanine:2-oxoglutarate aminotransferase
R01372	Phenylpyruvate + Oxygen <=> 2-Hydroxyphenylacetate + CO2	Phenylpyruvate:oxygen oxidoreductase (hydroxylating,decarboxylating)
R01378	Phenylpyruvate <=> 2-Hydroxy-3-phenylpropenoate	Phenylpyruvate keto-enol-isomerase

Table of KEGG human pathways containing Phenylpyruvic acid

Pathway ID	Human Pathway	# of reactions
hsa00360	Phenylalanine metabolism	4
hsa00400	Phenylalanine, tyrosine and tryptophan biosynthesis	2
hsa01100	Metabolic pathways	2