Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37733
Common Name:	3,4-Dihydroxybenzeneacetic acid
Systematic Name:	2-(3,4-dihydroxyphenyl)acetic acid
RefMet Name:	3,4-Dihydroxybenzeneacetic 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:	CFFZDZCDUFSOFZ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Benzenediols [C0001286]
ClassyFire direct parent:	Catechols [C0000135]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c(cc1CC(=O)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:	547
CHEBI ID:	41941
HMDB ID:	HMDB0001336
KEGG ID:	C01161
Chemspider ID:	532
METLIN ID:	6170
BMRB ID:	bmse000329
MetaCyc ID:	CPD-782
NP-MRD ID(NMR):	NP0000956
Plant Metabolite Hub(Pmhub):	MS000000165

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