Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67949
Common Name:	3-Methoxybenzyl alcohol
Systematic Name:	(3-methoxyphenyl)methanol
RefMet Name:	3-Methoxybenzyl alcohol
Synonyms:	m-Methoxybenzyl alcohol; (3-Methoxyphenyl)methanol; m-Anisyl alcohol; 3-Methoxybenzylalcohol [PubChem Synonyms]
Exact Mass:	138.0681 (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:	C8H10O2
InChIKey:	IIGNZLVHOZEOPV-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzyl alcohols [C0000033]
ClassyFire direct parent:	Benzyl alcohols [C0000033]
SMILES:	COc1cccc(c1)CO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	81437
CHEBI ID:	1580
KEGG ID:	C03352
EPA CompTox DB:	DTXCID80142492
Plant Metabolite Hub(Pmhub):	MS000017908

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