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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 22:36:30 UTC
Update Date2021-09-23 22:36:31 UTC
HMDB IDHMDB0303014
Secondary Accession NumbersNone
Metabolite Identification
Common NameTaraxacine
DescriptionTaraxacine is a member of the class of compounds known as butenolides. Butenolides are dihydrofurans with a carbonyl group at the C2 carbon atom. Taraxacine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Taraxacine can be found in dandelion, which makes taraxacine a potential biomarker for the consumption of this food product.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H14O3
Average Molecular Weight242.2699
Monoisotopic Molecular Weight242.094294314
IUPAC Name3,5,8-trimethyl-2H,7H,9H,9aH-azuleno[6,5-b]furan-2,7-dione
Traditional Name3,5,8-trimethyl-9H,9aH-azuleno[6,5-b]furan-2,7-dione
CAS Registry NumberNot Available
SMILES
CC1=CC(=O)C2=C(C)CC3OC(=O)C(C)=C3C=C12
InChI Identifier
InChI=1S/C15H14O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,13H,5H2,1-3H3
InChI KeyBAHMQESJBKGPTE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentButenolides
Alternative Parents
Substituents
  • 2-furanone
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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
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 IDFDB007283
KNApSAcK IDNot Available
Chemspider ID4410675
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5241825
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