Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37248
Common Name:	Homoveratric acid
Systematic Name:	2-(3,4-dimethoxyphenyl)acetic acid
RefMet Name:	Homoveratric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	196.0736 (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:	C10H12O4
InChIKey:	WUAXWQRULBZETB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Methoxybenzenes [C0004113]
ClassyFire direct parent:	Dimethoxybenzenes [C0004111]
MoNA MS spectra:	View MS spectra
SMILES:	COc1ccc(cc1OC)CC(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	7139
HMDB ID:	HMDB0000434
Chemspider ID:	6872
METLIN ID:	5423
BMRB ID:	bmse000682
Plant Metabolite Hub(Pmhub):	MS000000909

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