RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135980
RefMet name	Hippuric acid
Systematic name	2-(phenylformamido)acetic acid
Synonyms	PubChem Synonyms
Exact mass	179.058244 (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	C9H9NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37382 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
InChIKey	QIAFMBKCNZACKA-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc(cc1)C(=O)NCC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzamides
Sub Class	Hippuric acids
Distribution of Hippuric 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 Hippuric acid
External Links
Pubchem CID	464
ChEBI ID	18089
KEGG ID	C01586
HMDB ID	HMDB0000714
Chemspider ID	451
MetaCyc ID	CPD-425
EPA CompTox	DTXCID7026073
PhytoHub DB	PHUB001174
Spectral data for Hippuric 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 Hippuric acid

Rxn ID	KEGG Reaction	Enzyme
R02452	Benzoyl-CoA + Glycine <=> CoA + Hippurate	benzoyl-CoA:glycine N-benzoyltransferase

Table of KEGG human pathways containing Hippuric acid

Pathway ID	Human Pathway	# of reactions
hsa00360	Phenylalanine metabolism	1