Bovine Metabolome Database: Showing metabocard for Indoleacetyl glutamine (BMDB0096050)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-10 17:00:23 UTC

Update Date

2020-04-22 18:55:45 UTC

BMDB ID

BMDB0096050

Secondary Accession Numbers

BMDB96050

Metabolite Identification

Common Name

Indoleacetyl glutamine

Description

Indoleacetyl glutamine, also known as 3-iaa glutamine, belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Indoleacetyl glutamine.

Structure

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

Synonyms

Value	Source
3-IAA glutamine	ChEBI
Indole-3-acetyl-glutamine	ChEBI
N-Indoleacetylglutamine	ChEBI
(1H-indol-3-yl)-Acetate glutamine	HMDB
(1H-indol-3-yl)-Acetic acid glutamine	HMDB
1H-indol-3-Ylacetate glutamine	HMDB
1H-indol-3-Ylacetic acid glutamine	HMDB
1H-Indole-3-acetate glutamine	HMDB
1H-Indole-3-acetic acid glutamine	HMDB
2-(1H-indol-3-yl)Acetate glutamine	HMDB
2-(1H-indol-3-yl)Acetic acid glutamine	HMDB
2-(3-Indolyl)acetate glutamine	HMDB
2-(3-Indolyl)acetic acid glutamine	HMDB
3-(Carboxymethyl)indole glutamine	HMDB
3-Indole-acetic acid glutamine	HMDB
3-Indoleacetate glutamine	HMDB
3-Indoleacetic acid glutamine	HMDB
3-Indolylacetate glutamine	HMDB
3-Indolylacetic acid glutamine	HMDB
b-Indoleacetate glutamine	HMDB
b-Indoleacetic acid glutamine	HMDB
b-Indolylacetate glutamine	HMDB
b-Indolylacetic acid glutamine	HMDB
beta-Indole-3-acetic acid glutamine	HMDB
beta-Indoleacetate glutamine	HMDB
beta-Indoleacetic acid glutamine	HMDB
beta-Indolylacetate glutamine	HMDB
beta-Indolylacetic acid glutamine	HMDB
Heteroauxin glutamine	HMDB
indol-3-Ylacetate glutamine	HMDB
indol-3-Ylacetic acid glutamine	HMDB
Indole-3-acetate glutamine	HMDB
Indole-3-acetic acid glutamine	HMDB
Indole-3-acetic-acid-O-glutamine	HMDB
Indoleacetate glutamine	HMDB
Indoleacetic acid glutamine	HMDB
Indolyl-3-acetate glutamine	HMDB
Indolyl-3-acetic acid glutamine	HMDB
Indolylacetate glutamine	HMDB
Indolylacetic acid glutamine	HMDB
Kyselina 3-indolyloctova glutamine	HMDB

Chemical Formula

C₁₅H₁₇N₃O₄

Average Molecular Weight

303.3132

Monoisotopic Molecular Weight

303.121906047

IUPAC Name

4-carbamoyl-2-[2-(1H-indol-3-yl)acetamido]butanoic acid

Traditional Name

4-carbamoyl-2-[2-(1H-indol-3-yl)acetamido]butanoic acid

CAS Registry Number

Not Available

SMILES

NC(=O)CCC(NC(=O)CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)

InChI Key

DVJIJAYHBZALOJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Fatty amide
Fatty acyl
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Carboxamide group
Primary carboxylic acid amide
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

N(2)-acylglutamine (CHEBI:70811 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

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	0.42	ALOGPS
logP	0.013	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	78.36 m³·mol⁻¹	ChemAxon
Polarizability	30.55 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-2920000000-f18722a0b27a4bc97d23	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-5793000000-19ad6f43825c469d8d49	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0k9b-1893000000-db080e06058fd150bd19	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0532-2940000000-37c6d9c2f3f2ece2f9b6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f8a-4900000000-ff49a344ebc12e8637b6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0469000000-a125ff4b561ededca93d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pc3-3962000000-dcd757d07193eaae74c8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9600000000-566fd336bfec8705c5ed	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pbc-0594000000-024cf8fa56e32e8e61c3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0536-4920000000-d363bc5db08425ca7c6a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-6900000000-ef033616118ccd2881b3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pc9-0944000000-0361add448521bcff588	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-0940000000-975c5ff1e8e0cadb1d5a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0900000000-9bdd903f4bbba459561e	View in MoNA

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0013240

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029352

KNApSAcK ID

Not Available

Chemspider ID

28533316

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25200879

PDB ID

Not Available

ChEBI ID

70811

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Indoleacetyl glutamine (BMDB0096050)

Structure for BMDB0096050 (Indoleacetyl glutamine)