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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:37:54 UTC
Update Date2022-03-07 02:55:43 UTC
HMDB IDHMDB0038339
Secondary Accession Numbers
  • HMDB38339
Metabolite Identification
Common Namealpha-Methoxy-1H-indole-3-propanoic acid
Descriptionalpha-Methoxy-1H-indole-3-propanoic acid belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. alpha-Methoxy-1H-indole-3-propanoic acid has been detected, but not quantified in, nuts. This could make alpha-methoxy-1H-indole-3-propanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on alpha-Methoxy-1H-indole-3-propanoic acid.
Structure
Data?1563863180
Synonyms
ValueSource
a-Methoxy-1H-indole-3-propanoateGenerator
a-Methoxy-1H-indole-3-propanoic acidGenerator
alpha-Methoxy-1H-indole-3-propanoateGenerator
Α-methoxy-1H-indole-3-propanoateGenerator
Α-methoxy-1H-indole-3-propanoic acidGenerator
2-Methoxy-3-(3-indolyl)propanoic acidHMDB
3-(1H-indol-3-yl)-2-MethoxypropanoateGenerator
Chemical FormulaC12H13NO3
Average Molecular Weight219.2365
Monoisotopic Molecular Weight219.089543287
IUPAC Name3-(1H-indol-3-yl)-2-methoxypropanoic acid
Traditional Name3-(1H-indol-3-yl)-2-methoxypropanoic acid
CAS Registry NumberNot Available
SMILES
COC(CC1=CNC2=CC=CC=C12)C(O)=O
InChI Identifier
InChI=1S/C12H13NO3/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15)
InChI KeyWTRLCCDSRUPILA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-alkylindoles
Alternative Parents
Substituents
  • 3-alkylindole
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point252 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB017674
KNApSAcK IDNot Available
Chemspider ID35014550
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound84128275
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .