Record Information
Version1.0
Creation date2020-04-21 17:19:47 UTC
Update date2020-09-17 15:40:01 UTC
Primary IDFDB112397
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIndole-3-acetylglutamic acid
DescriptionIndoleacetyl glutamic acid 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. Indoleacetyl glutamic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Indole-3-acetylglutamateGenerator
Indoleacetyl glutamateHMDB
IAA-gluHMDB
Indole-3-acetyl glutamateHMDB
Indole-3-acetyl-gluHMDB
Indole-3-acetyl-glutamic acidHMDB
L-N-(1H-indol-3-Ylacetyl)glutamic acidHMDB
N-(Indole-3-acetyl)glutamic acidHMDB
N-[2-(1H-indol-3-yl)Acetyl]-L-glutamic acidHMDB
Indole-3-acetylglutamic acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP1.04ALOGPS
logP1.64ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.67ChemAxon
pKa (Strongest Basic)1.19ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area122.98 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity77.06 m³·mol⁻¹ChemAxon
Polarizability29.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H16N2O5
IUPAC name(2S)-2-{[1-hydroxy-2-(1H-indol-3-yl)ethylidene]amino}pentanedioic acid
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)/t12-/m0/s1
InChI KeyYRKLGWOHYXIKSF-LBPRGKRZSA-N
Isomeric SMILESOC(=O)CC[C@H](NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
Average Molecular Weight304.302
Monoisotopic Molecular Weight304.105921623
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-l-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
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSIndole-3-acetylglutamic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-001i-0901000000-c38a8052c2b069a5f7fcSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-001i-0900000000-f89084068ea0b8530e30Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 50V, positivesplash10-001i-0900000000-11cd3337a190b43b9513Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0419000000-4c565cd4880c4dfa1ab3Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-0901000000-4ec54d32aa860fc16a8cSpectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0a4i-0519000000-2e141c602b5552d1d171Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-001i-0901000000-957cf97cd2fc86ba46faSpectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-001i-0900000000-518ec0c0eb49bfb14bd1Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-0901000000-c5434dd0f658b9da9638Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-001i-0900000000-b71effdb282a2722e47cSpectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-001i-0900000000-8bbdc99f808cf1e4990dSpectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0619000000-a40b2cf6d0d71d0c0ca8Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-001i-0900000000-3017ad85b3ab640f57b0Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-001i-0901000000-530696548ce11b92f81aSpectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-001i-0900000000-86ccfb443f396ec3bc9eSpectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-001i-0900000000-8d794b5818bf38387701Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-001i-0900000000-ffb55bc04bc3f7480739Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-001i-0900000000-ab089d60455f19290f80Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0519000000-e3978748e96b65a19b8eSpectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-0901000000-53cb9c184a6b28cccfb6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0954000000-e353414100b60f762780Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-0910000000-f56ab928b534215da4aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0900000000-978930dad6a07387da48Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f96-1931000000-6d2e52e90a49d39a7981Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6x-4920000000-2e6cf0ae290d9a0ebf20Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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