Livestock Metabolome Database: Showing metabocard for N-Methyltryptamine (LMDB00454)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-13 19:50:13 UTC

Update Date

2016-07-20 21:01:11 UTC

Lmdb

LMDB00454

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Methyltryptamine

Description

N-Methyltryptamine belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. In humans, N-methyltryptamine is involved in the tryptophan metabolism pathway. N-Methyltryptamine has been detected, but not quantified in, milk (cow). This could make N-methyltryptamine a potential biomarker for the consumption of these foods. N-Methyltryptamine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on N-Methyltryptamine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2-Methylaminoethyl)indole	ChEBI
N-Methyl-1H-indole-3-ethanamine	ChEBI
N-Monomethyltryptamine	ChEBI
N(Omega)-methyltryptamine	ChEBI
N-Methylindoleethylamine	Kegg
1-Methyl-2-(3-indolyl)ethylamine	Kegg
2-(1H-indol-3-yl)-N-Methylethanamine	HMDB, MeSH
3-(2-(methylamino)Ethyl)indole	HMDB
Dipterine	HMDB
DL-Methyltryptamine	HMDB
Methyltryptamine	HMDB
N-Omega-methyltryptamine	HMDB
N-Methyltryptamine oxalate	MeSH, HMDB
N-Methyltryptamine hydrochloride	MeSH, HMDB

Chemical Formula

C₁₁H₁₄N₂

Average Molecular Weight

174.2423

Monoisotopic Molecular Weight

174.115698458

IUPAC Name

[2-(1H-indol-3-yl)ethyl](methyl)amine

Traditional Name

methyltryptamine

CAS Registry Number

61-49-4

SMILES

CNCCC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3

InChI Key

NCIKQJBVUNUXLW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines and derivatives

Alternative Parents

Substituents

Tryptamine
3-alkylindole
Indole
Aralkylamine
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary aliphatic amine
Secondary amine
Azacycle
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tryptamine alkaloid (CHEBI:28136 )
tryptamines (CHEBI:28136 )
Indole alkaloids (C06213 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.02	ALOGPS
logP	1.92	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	17.17	ChemAxon
pKa (Strongest Basic)	10.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	27.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.15 m³·mol⁻¹	ChemAxon
Polarizability	20.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-cda1856cd3f9a9be8be5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-0900000000-9f3d3580f44ff890d948	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-0900000000-822848a623cb94520599	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-0900000000-aeca37a42c6e04d4325c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00kf-1900000000-d53eab471c68809fb7c8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00kf-5900000000-f4083668545bda855210	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-355e913a45ee33e9295c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-5900000000-1b4d8e3ddf4ea31ba73e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-5900000000-fbbe54b40b8af9d897c6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-0e2a8616131b493185b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-1c80db89940328726fb2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-4d1da80c5173955a7550	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-5de268ec5bd72e565bca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-014r-5900000000-8c15e85abc899ccef959	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-1eed92d8ef02bbec784e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-0900000000-429679de84f745409dc6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-0900000000-1f7051f1660d63ba423f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-715b206cdf07055bc030	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-0900000000-4d5e4238b68a10b624f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-1900000000-eee318bc268c45febfc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015c-2900000000-1a64ba33dbf7376a39fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-4c2bf25ab0e52c7eea97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-ccc8d0f0f96ce2885b89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-015c-2900000000-03489d7c3b16f79c3868	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-e5d0ebf20455b6c0a953	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-1900000000-cfcdbac3cdba755294fb	Spectrum