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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:00 UTC
Update Date2023-02-21 17:22:52 UTC
HMDB IDHMDB0032967
Secondary Accession Numbers
  • HMDB32967
Metabolite Identification
Common Name2,4-Dimethyl-1H-indole
Description2,4-Dimethyl-1H-indole belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. 2,4-Dimethyl-1H-indole has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 2,4-dimethyl-1H-indole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Dimethyl-1H-indole.
Structure
Thumb
Synonyms
ValueSource
2,4-DimethylindoleHMDB
Chemical FormulaC10H11N
Average Molecular Weight145.201
Monoisotopic Molecular Weight145.089149357
IUPAC Name2,4-dimethyl-1H-indole
Traditional Name2,4-dimethyl-1H-indole
CAS Registry Number10299-61-3
SMILES
CC1=CC2=C(C)C=CC=C2N1
InChI Identifier
InChI=1S/C10H11N/c1-7-4-3-5-10-9(7)6-8(2)11-10/h3-6,11H,1-2H3
InChI KeyYBUMNVFXMLIKDZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct ParentIndoles
Alternative Parents
Substituents
  • Indole
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility162.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB010954
KNApSAcK IDC00023597
Chemspider ID9172361
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10997169
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1832711
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.. .