Metabolomics Structure Database

 
MW REGNO: 51264
Common Name:3-methylcatechol
Systematic Name:3-methylbenzene-1,2-diol
Synonyms:3-methylcatechol [PubChem Synonyms]
Exact Mass:
124.0524 (neutral)    Calculate m/z:
Formula:C7H8O2
InChIKey:PGSWEKYNAOWQDF-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Phenols [C0000134]
ClassyFire subclass:Benzenediols [C0001286]
ClassyFire direct parent:Catechols [C0000135]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:Cc1cccc(c1O)O
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:340
CHEBI ID:18404
HMDB ID:HMDB0301753
BMRB ID:bmse000334
MetaCyc ID:CPD-111
NP-MRD ID(NMR):NP0002702
Plant Metabolite Hub(Pmhub):MS000008484
PhytoHub ID:PHUB000533

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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