Metabolomics Structure Database

MW REGNO: 37382
Common Name:Hippuric acid
Systematic Name:2-(phenylformamido)acetic acid
RefMet Name:Hippuric acid
Synonyms: [PubChem Synonyms]
Exact Mass:
179.0582 (neutral)    Calculate m/z:
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:Hippuric acids [C0001318]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:464
CHEBI ID:18089
KEGG ID:C01586
Chemspider ID:451
BMRB ID:bmse000408
MetaCyc ID:CPD-425
NP-MRD ID(NMR):NP0000139
EPA CompTox DB:DTXCID7026073
Plant Metabolite Hub(Pmhub):MS000000377

Calculated physicochemical properties (?):

Heavy Atoms: 13  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 3  
van der Waals Molecular volume: 165.17 Å3 molecule-1  
Toplogical Polar Sufrace Area: 66.40 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 0.79  
Molar Refractivity: 46.90  
Fraction sp3 Carbons: 0.11  
sp3 Carbons: 1  

Human Pathway links:

REACTOME pathways containing this metabolite


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