Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42473
Common Name:	4-Hydroxyhippuric acid
Systematic Name:	2-[(4-hydroxyphenyl)formamido]acetic acid
RefMet Name:	4-Hydroxyhippuric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	195.0532 (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:	C9H9NO4
InChIKey:	ZMHLUFWWWPBTIU-UHFFFAOYSA-N
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
SMILES:	c1cc(ccc1C(=O)NCC(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	151012
CHEBI ID:	613375
HMDB ID:	HMDB0013678
Chemspider ID:	133104
EPA CompTox DB:	DTXCID10102009
Plant Metabolite Hub(Pmhub):	MS000008015

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