Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51691
Common Name:	Mescaline
Systematic Name:	2-(3,4,5-trimethoxyphenyl)ethanamine
RefMet Name:	Mescaline
Synonyms:	1-amino-2-(3,4,5-trimethoxyphenyl)ethane; 3,4,5-trimethoxybenzeneethanamine; 3,4,5-trimethoxyphenethylamine; 3,4,5-trimethoxyphenylethylamine; Mescalin; Meskalin; TMPEA; mescalina; mezcalina [PubChem Synonyms]
Exact Mass:	211.1208 (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:	C11H17NO3
InChIKey:	RHCSKNNOAZULRK-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenethylamines [C0000186]
ClassyFire direct parent:	Phenethylamines [C0000186]
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc(CCN)cc(c1OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4076
CHEBI ID:	28346
HMDB ID:	HMDB0254474
KEGG ID:	C06546
EPA CompTox DB:	DTXCID40124794
Plant Metabolite Hub(Pmhub):	MS000000634

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