ContaminantDB: L-alpha-glutamyltryptamine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:46:57 UTC

Update Date

2016-11-09 01:23:16 UTC

Accession Number

CHEM045036

Identification

Common Name

L-alpha-glutamyltryptamine

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(4R)-4,6-Diamino-7-(1H-indol-3-yl)-5-oxoheptanoate	Generator

Chemical Formula

C₁₅H₁₉N₃O₃

Average Molecular Mass

289.335 g/mol

Monoisotopic Mass

289.143 g/mol

CAS Registry Number

Not Available

IUPAC Name

(4R)-4,6-diamino-7-(1H-indol-3-yl)-5-oxoheptanoic acid

Traditional Name

(4R)-4,6-diamino-7-(1H-indol-3-yl)-5-oxoheptanoic acid

SMILES

[H][C@@](N)(CCC(O)=O)C(=O)C([H])(N)CC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C15H19N3O3/c16-11(5-6-14(19)20)15(21)12(17)7-9-8-18-13-4-2-1-3-10(9)13/h1-4,8,11-12,18H,5-7,16-17H2,(H,19,20)/t11-,12?/m1/s1

InChI Key

DHIJTFPJLRKXJS-JHJMLUEUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
Gamma amino acid or derivatives
3-alkylindole
Indole
Medium-chain fatty acid
Aralkylamine
Heterocyclic fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Alpha-aminoketone
Amino acid
Ketone
Amino acid or derivatives
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.91 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.5	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	7.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	122.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	78.4 m³·mol⁻¹	ChemAxon
Polarizability	30.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-0090000000-77feca54cd0d9835c8b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-4890000000-518ad216cc4df50a9237	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-5910000000-0519d391d6ba2ffa0889	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-8aaa045cc350c9805a79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-007c-1690000000-45da6dbeaaf1dda0e161	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052u-6900000000-5c460799aea78dfd329e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

57495092

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

L-alpha-glutamyltryptamine (CHEM045036)

Structure for CHEM045036: L-alpha-glutamyltryptamine