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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:21:47 UTC
Update Date2021-09-24 09:21:47 UTC
HMDB IDHMDB0304382
Secondary Accession NumbersNone
Metabolite Identification
Common Nameindole-3-acetyl-isoleucine
DescriptionN-(1-carboxy-2-methylbutyl)-2-(1H-indol-3-yl)ethanecarboximidate belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine 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 N-(1-carboxy-2-methylbutyl)-2-(1H-indol-3-yl)ethanecarboximidate.
Structure
Thumb
Synonyms
ValueSource
N-(1-Carboxy-2-methylbutyl)-2-(1H-indol-3-yl)ethanecarboximidic acidGenerator
Indole-3-acetyl-ileMetaCyc
IAA-ileMetaCyc
Chemical FormulaC16H19N2O3
Average Molecular Weight287.34
Monoisotopic Molecular Weight287.14011606
IUPAC Name2-[2-(1H-indol-3-yl)acetamido]-3-methylpentanoate
Traditional Name2-[2-(1H-indol-3-yl)acetamido]-3-methylpentanoate
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O
InChI Identifier
InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/p-1
InChI KeyWPTUQMUCTTVOFW-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine 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 ParentIsoleucine and derivatives
Alternative Parents
Substituents
  • Isoleucine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-acetyl-isoleucine 10V, Negative-QTOFsplash10-000l-0190000000-acc8b69fbc27f3d1e3472019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-acetyl-isoleucine 20V, Negative-QTOFsplash10-05uf-2890000000-710baacdd9b7ff7cf6792019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-acetyl-isoleucine 40V, Negative-QTOFsplash10-00yl-6900000000-a6c40a08d7011109a75a2019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030927
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available