Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38520
Common Name:	N-Methylserotonin
Systematic Name:	3-[2-(methylamino)ethyl]-1H-indol-5-ol
RefMet Name:	N-Methylserotonin
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:	ASUSBMNYRHGZIG-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Tryptamines and derivatives [C0000183]
ClassyFire direct parent:	Serotonins [C0001637]
MoNA MS spectra:	View MS spectra
SMILES:	CNCCc1c[nH]c2ccc(cc12)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	150885
CHEBI ID:	48294
HMDB ID:	HMDB0004369
KEGG ID:	C06212
Chemspider ID:	132989
METLIN ID:	7056
EPA CompTox DB:	DTXCID2072887
Plant Metabolite Hub(Pmhub):	MS000019055

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	172.57 Å3 molecule-1
Toplogical Polar Sufrace Area:	48.05 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	1
logP:	1.76
Molar Refractivity:	58.02
Fraction sp3 Carbons:	0.27
sp3 Carbons:	3

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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