Metabolomics Structure Database

 
MW REGNO: 37081
Common Name:Homovanillic acid
Systematic Name:2-(4-hydroxy-3-methoxyphenyl)acetic acid
RefMet Name:Homovanillic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
182.0579 (neutral)    Calculate m/z:
Formula:C9H10O4
InChIKey:QRMZSPFSDQBLIX-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Phenols [C0000134]
ClassyFire subclass:Methoxyphenols [C0000190]
ClassyFire direct parent:Methoxyphenols [C0000190]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:COc1cc(CC(=O)O)ccc1O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:1738
CHEBI ID:545959
HMDB ID:HMDB0000118
KEGG ID:C05582
Chemspider ID:1675
METLIN ID:971
BMRB ID:bmse000132
MetaCyc ID:CPD-7651
NP-MRD ID(NMR):NP0001109
EPA CompTox DB:DTXCID4038219
Plant Metabolite Hub(Pmhub):MS000000922

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

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