Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37195
Common Name:	Tryptamine
Systematic Name:	2-(1H-indol-3-yl)ethan-1-amine
RefMet Name:	Tryptamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	160.1000 (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:	C10H12N2
InChIKey:	APJYDQYYACXCRM-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:	c1ccc2c(c1)c(CCN)c[nH]2
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:	1150
CHEBI ID:	16765
HMDB ID:	HMDB0000303
KEGG ID:	C00398
Chemspider ID:	1118
METLIN ID:	325
BMRB ID:	bmse000207
MetaCyc ID:	TRYPTAMINE
NP-MRD ID(NMR):	NP0000058
EPA CompTox DB:	DTXCID3042922
Plant Metabolite Hub(Pmhub):	MS000000981
PhytoHub ID:	PHUB000787

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	146.48 Å3 molecule-1
Toplogical Polar Sufrace Area:	41.81 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	0
logP:	1.80
Molar Refractivity:	51.48
Fraction sp3 Carbons:	0.20
sp3 Carbons:	2

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