RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029184
RefMet name	Phenylacetic acid
Systematic name	2-phenylacetic acid
Synonyms	PubChem Synonyms
Exact mass	136.052430 (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	C8H8O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37136 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
InChIKey	WLJVXDMOQOGPHL-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc(cc1)CC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Phenylacetic acids
Sub Class	Phenylacetic acids
Distribution of Phenylacetic 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 Phenylacetic acid
External Links
Pubchem CID	999
ChEBI ID	30745
KEGG ID	C07086
HMDB ID	HMDB0000209
Chemspider ID	10181341
MetaCyc ID	PHENYLACETATE
EPA CompTox	DTXCID201656
PhytoHub DB	PHUB001068
Spectral data for Phenylacetic acid standards
BMRB ID(NMR)	View NMR spectra
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 Phenylacetic acid

Rxn ID	KEGG Reaction	Enzyme
R02536	Phenylacetaldehyde + NAD+ + H2O <=> Phenylacetic acid + NADH + H+	Phenylacetaldehyde:NAD+ oxidoreductase
R02537	Phenylacetaldehyde + NADP+ + H2O <=> Phenylacetic acid + NADPH + H+	Aldehyde:NADP+ oxidoreductase

Table of KEGG human pathways containing Phenylacetic acid

Pathway ID	Human Pathway	# of reactions
hsa00360	Phenylalanine metabolism	2
hsa01100	Metabolic pathways	2