Showing Compound indole-3-acetyl-glutamate (FDB030924)

Record Information

Version

1.0

Creation date

2015-05-07 20:32:04 UTC

Update date

2019-11-26 03:21:57 UTC

Primary ID

FDB030924

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

indole-3-acetyl-glutamate

Description

Indole-3-acetyl-glutamate is also known as iaa-glu or N-(indol-3-ylacetyl)glutamic acid(2-). Indole-3-acetyl-glutamate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Indole-3-acetyl-glutamate can be found in a number of food items such as broccoli, cornmint, banana, and rapini, which makes indole-3-acetyl-glutamate a potential biomarker for the consumption of these food products.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
IAA-glu	MetaCyc
Indole-3-acetyl-glu	MetaCyc
Indole-3-acetyl-glutamate	ChEBI
Indole-3-acetyl-glutamate(2-)	ChEBI
Indole-3-acetyl-glutamic acid	Generator
Indole-3-acetyl-glutamic acid(2-)	Generator
N-(indol-3-Ylacetyl)glutamate(2-)	ChEBI
N-(indol-3-Ylacetyl)glutamic acid(2-)	Generator
N-(Indole-3-acetyl)glutamic acid(2-)	Generator

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.59 g/L	ALOGPS
logP	1.35	ALOGPS
logP	0.82	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	125.15 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.21 m³·mol⁻¹	ChemAxon
Polarizability	29.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H14N2O5

IUPAC name

2-[2-(1H-indol-3-yl)acetamido]pentanedioate

InChI Identifier

InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/p-2

InChI Key

YRKLGWOHYXIKSF-UHFFFAOYSA-L

Isomeric SMILES

[O-]C(=O)CCC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O

Average Molecular Weight

302.287

Monoisotopic Molecular Weight

302.091368719

Classification

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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

Glutamic acid and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (INDOLE-3-ACETYL-GLU )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound indole-3-acetyl-glutamate (FDB030924)

Structure for FDB030924 (indole-3-acetyl-glutamate)