Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:48 UTC
Update Date2022-03-07 02:52:57 UTC
HMDB IDHMDB0031387
Secondary Accession Numbers
  • HMDB31387
Metabolite Identification
Common Name(1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide
Description(1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom (1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide has been detected, but not quantified in, herbs and spices. This could make (1beta,4E,8beta,10alpha)-1,10-epoxy-4,11(13)-germacradien-12,8-olide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide.
Structure
Thumb
Synonyms
ValueSource
(1b,4E,8b,10a)-1,10-Epoxy-4,11(13)-germacradien-12,8-olideGenerator
(1Β,4E,8β,10α)-1,10-epoxy-4,11(13)-germacradien-12,8-olideGenerator
Chemical FormulaC15H20O3
Average Molecular Weight248.3175
Monoisotopic Molecular Weight248.141244506
IUPAC Name(8Z)-3,8-dimethyl-12-methylidene-4,14-dioxatricyclo[9.3.0.0³,⁵]tetradec-8-en-13-one
Traditional Name(8Z)-3,8-dimethyl-12-methylidene-4,14-dioxatricyclo[9.3.0.0³,⁵]tetradec-8-en-13-one
CAS Registry NumberNot Available
SMILES
C\C1=C\CC2C(CC3(C)OC3CC1)OC(=O)C2=C
InChI Identifier
InChI=1S/C15H20O3/c1-9-4-6-11-10(2)14(16)17-12(11)8-15(3)13(18-15)7-5-9/h4,11-13H,2,5-8H2,1,3H3/b9-4-
InChI KeyACDBVOJKXAGTJM-WTKPLQERSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma butyrolactones
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Dialkyl ether
  • Oxirane
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point156 °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
  • Extracellular
  • 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 IDFDB003454
KNApSAcK IDNot Available
Chemspider ID35013359
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751164
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.. .