Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38466
Common Name:	5-Methoxytryptamine
Systematic Name:	2-(5-methoxy-1H-indol-3-yl)ethan-1-amine
RefMet Name:	5-Methoxytryptamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	190.1106 (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:	C11H14N2O
InChIKey:	JTEJPPKMYBDEMY-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Tryptamines and derivatives [C0000183]
ClassyFire direct parent:	Tryptamines and derivatives [C0000183]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1ccc2c(c1)c(CCN)c[nH]2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1833
CHEBI ID:	2089
HMDB ID:	HMDB0004095
KEGG ID:	C05659
Chemspider ID:	1767
METLIN ID:	7015
BMRB ID:	bmse000626
MetaCyc ID:	CPD-12018
NP-MRD ID(NMR):	NP0000622
EPA CompTox DB:	DTXCID10132129
Plant Metabolite Hub(Pmhub):	MS000000346

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