Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C9H9NO3
InChIKey:	QIAFMBKCNZACKA-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Phenolic acids
LIPID MAPS subclass:	Phenolic acids
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc(cc1)C(=O)NCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	464
CHEBI ID:	18089
HMDB ID:	HMDB0000714
KEGG ID:	C01586
Chemspider ID:	451
METLIN ID:	1301
BMRB ID:	bmse000408
MetaCyc ID:	CPD-425
NP-MRD ID(NMR):	NP0000139
EPA CompTox DB:	DTXCID7026073
Plant Metabolite Hub(Pmhub):	MS000000377
PhytoHub ID:	PHUB001174

References

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