L-N-(1H-Indol-3-ylacetyl)aspartic acid (CHEM032015)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:05:06 UTC
Update Date2016-11-09 01:19:23 UTC
Accession NumberCHEM032015
Identification
Common NameL-N-(1H-Indol-3-ylacetyl)aspartic acid
ClassSmall Molecule
DescriptionL-N-(1H-Indol-3-ylacetyl)aspartic acid is found in garden tomato (var.). L-N-(1H-Indol-3-ylacetyl)aspartic acid is a constituent of many plant species including soybean Glycine max. It is a metabolite of 1H-Indole-3-acetic acid BNC14-M in plant tissues.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
L-N-(1H-indol-3-Ylacetyl)aspartateGenerator
(Indole-3-acetyl)aspartic acidHMDB
(Indoleacetyl)aspartic acidHMDB
3-Indolylacetyl-L-aspartic acidHMDB
Aspartic acid, N-(indol-3-ylacetyl)- (7ci)HMDB
Aspartic acid, N-(indol-3-ylacetyl)-, L- (8ci)HMDB
Indole-3-acetyl-L-aspartic acidHMDB
Indole-3-acetylasparaginic acidHMDB
IndoleacetylaspartateHMDB
Indolyl-3-aspartic acidHMDB
L-Aspartic acid, N-indol-3-ylacetyl- (6ci)HMDB
N-(1H-indol-3-Ylacetyl)-L-aspartic acidHMDB
2-{[1-hydroxy-2-(1H-indol-3-yl)ethylidene]amino}butanedioateGenerator
Chemical FormulaC14H14N2O5
Average Molecular Mass290.271 g/mol
Monoisotopic Mass290.090 g/mol
CAS Registry Number2456-73-7
IUPAC Name2-[2-(1H-indol-3-yl)acetamido]butanedioic acid
Traditional Name2-[2-(1H-indol-3-yl)acetamido]butanedioic acid
SMILESOC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI IdentifierInChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
InChI KeyVAFNMNRKDDAKRM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic 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 ParentAspartic acid and derivatives
Alternative Parents
Substituents
  • Aspartic 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 Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP1.04ALOGPS
logP0.53ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.74ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area119.49 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity71.78 m³·mol⁻¹ChemAxon
Polarizability28.18 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-0udi-0190100000-7fb205d18232e8768798Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0udi-0190100000-7fb205d18232e8768798Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5c-2930000000-77ff887a088fa6e4c6d5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00m0-6928000000-02551143f0b5ed2e9df7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-0940000000-c5c34dc648f69524e3a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0490000000-f93991abe0c989878a29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05gr-6950000000-51d1ec03803a156f346fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-4900000000-9f90167bd44fceec27d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000j-0190000000-d3afff33086ec0109090Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00gs-2790000000-f7aee6333c9a18e9347dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07bu-8900000000-607b8fda228a8086f182Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1890000000-c329a3955e5e348a0ea2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00n3-8930000000-79b692c8781b4ef48b60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9500000000-a0bca27e4a92f8761790Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ac4-0490000000-26c5cf39c76f115841b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0910000000-906acbc4ee239db53ec9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0900000000-37234fa501d8ec06e44bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038666
FooDB IDFDB018065
Phenol Explorer IDNot Available
KNApSAcK IDC00000117
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID3845644
ChEBI IDNot Available
PubChem Compound ID4656408
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.