Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52856
Common Name:	3,4-methylenedioxymethamphetamine
Systematic Name:	1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
RefMet Name:	3,4-Methylenedioxymethamphetamine
Synonyms:	(RS)-3,4-(methylenedioxy)methamphetamine; 1-(1,3-Benzodioxol-5-yl)-N-methyl-2-propanamine; 3,4-Methylenedioxymethamphetamine; DL-(3,4-Methylenedioxy)methamphetamine; MDMA; N,alpha-dimethyl-1,3-benzodioxole-5-ethanamine; N-Methyl-3,4-methylenedioxyamphetamine [PubChem Synonyms]
Exact Mass:	193.1103 (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:	C11H15NO2
InChIKey:	SHXWCVYOXRDMCX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzodioxoles [C0000296]
ClassyFire subclass:	Benzodioxoles [C0000296]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CC(Cc1ccc2c(c1)OCO2)NC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1615
CHEBI ID:	1391
HMDB ID:	HMDB0254382
Plant Metabolite Hub(Pmhub):	MS000001687

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