Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37091
Common Name:	Homogentisic acid
Systematic Name:	2-(2,5-dihydroxyphenyl)acetic acid
RefMet Name:	Homogentisic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	168.0423 (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:	C8H8O4
InChIKey:	IGMNYECMUMZDDF-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylacetic acids [C0000418]
ClassyFire direct parent:	2(hydroxyphenyl)acetic acids [C0004644]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c(cc1O)CC(=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:	780
CHEBI ID:	44747
HMDB ID:	HMDB0000130
KEGG ID:	C00544
Chemspider ID:	759
METLIN ID:	331
BMRB ID:	bmse000200
MetaCyc ID:	HOMOGENTISATE
NP-MRD ID(NMR):	NP0000904
Plant Metabolite Hub(Pmhub):	MS000000921

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