Record Information
Version1.0
Creation date2010-04-08 22:13:29 UTC
Update date2019-11-26 03:15:39 UTC
Primary IDFDB018064
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameL-N-(1H-Indol-3-ylacetyl)glutamic acid
DescriptionL-N-(1H-Indol-3-ylacetyl)glutamic acid, also known as (indole-3-acetyl)glutamate, 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. L-N-(1H-Indol-3-ylacetyl)glutamic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). L-N-(1H-Indol-3-ylacetyl)glutamic acid has been detected, but not quantified in, pulses. This could make L-N-(1H-indol-3-ylacetyl)glutamic acid a potential biomarker for the consumption of these foods.
CAS Number57105-48-3
Structure
Thumb
Synonyms
SynonymSource
(Indole-3-acetyl)glutamic acidChEBI
N-(indol-3-Ylacetyl)glutamic acidChEBI
(Indole-3-acetyl)glutamateGenerator
N-(indol-3-Ylacetyl)glutamateGenerator
L-N-(1H-indol-3-Ylacetyl)glutamateGenerator
S-N-(1H-indol-3-Ylacetyl)glutamic acidHMDB
N-(Indole-3-acetyl)glutamateGenerator
L-N-(1H-Indol-3-ylacetyl)glutamic acidmanual
N-(1H-Indol-3-ylacetyl)glutamic acid, 9CI; L-formdb_source
S-N-(1H-Indol-3-ylacetyl)glutamic acidmanual
Predicted PropertiesNot Available
Chemical FormulaC15H16N2O5
IUPAC name
InChI IdentifierInChI=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)
InChI KeyYRKLGWOHYXIKSF-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CCC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
Average Molecular Weight304.2979
Monoisotopic Molecular Weight304.105921632
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamic 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
  • Pyrrole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • 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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 59.21%; H 5.30%; N 9.21%; O 26.29%DFC
Melting PointMp 162.5° dec.DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]27D -10.57 (H2O)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID28567151
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID25200809
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38665
CRC / DFC (Dictionary of Food Compounds) IDLFG45-S:LFG46-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference