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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:16:59 UTC
Update Date2022-03-07 02:56:42 UTC
HMDB IDHMDB0040707
Secondary Accession Numbers
  • HMDB40707
Metabolite Identification
Common NameTokinolide A
DescriptionTokinolide A, also known as 22-epimolvizarin or atemoyacin a, belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Tokinolide A has been detected, but not quantified in, green vegetables. This could make tokinolide a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tokinolide A.
Structure
Thumb
Synonyms
ValueSource
22-EpimolvizarinHMDB
Atemoyacin aHMDB
Squamocin eHMDB
(6Z,16E)-6,16-Di(butylidene)-5,17-dioxapentacyclo(9.4.3.01,11.02,10.03,7)octadeca-3(7),12-diene-4,18-dioneHMDB
Chemical FormulaC24H28O4
Average Molecular Weight380.4767
Monoisotopic Molecular Weight380.198759384
IUPAC Name(6Z,16E)-6,16-dibutylidene-5,17-dioxapentacyclo[9.4.3.0¹,¹¹.0²,¹⁰.0³,⁷]octadeca-3(7),12-diene-4,18-dione
Traditional Name(6Z,16E)-6,16-dibutylidene-5,17-dioxapentacyclo[9.4.3.0¹,¹¹.0²,¹⁰.0³,⁷]octadeca-3(7),12-diene-4,18-dione
CAS Registry Number112899-62-4
SMILES
CCC\C=C1/OC(=O)C2=C1CCC1C2C23CCC=CC12C(=O)O\C3=C\CCC
InChI Identifier
InChI=1S/C24H28O4/c1-3-5-9-17-15-11-12-16-20(19(15)21(25)27-17)24-14-8-7-13-23(16,24)22(26)28-18(24)10-6-4-2/h7,9-10,13,16,20H,3-6,8,11-12,14H2,1-2H3/b17-9-,18-10+
InChI KeyUHSPLLCHEOVMGH-BUOZRGFLSA-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
  • Caprolactone
  • Oxepane
  • 2-furanone
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tetrahydrofuran
  • Enol ester
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 SolubilityNot AvailableNot Available
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 IDFDB020511
KNApSAcK IDC00057774
Chemspider ID35015008
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13965090
PDB IDNot Available
ChEBI ID175026
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1885671
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.. .