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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:29:45 UTC
Update Date2021-09-23 18:29:45 UTC
HMDB IDHMDB0302532
Secondary Accession NumbersNone
Metabolite Identification
Common Namecis-Limonene-1,2-oxide
Description(4r)-limonene 1alpha,2alpha-epoxide, also known as 1beta,2beta-epoxy-4betah-P-menth-8-ene, is a member of the class of compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms (4r)-limonene 1alpha,2alpha-epoxide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (4r)-limonene 1alpha,2alpha-epoxide is a citrus and fresh tasting compound found in lemon and wild celery, which makes (4r)-limonene 1alpha,2alpha-epoxide a potential biomarker for the consumption of these food products.
Structure
Thumb
Synonyms
ValueSource
(1R,4R,6S)-4-Isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptaneChEBI
1beta,2beta-Epoxy-4betah-p-menth-8-eneChEBI
1b,2b-Epoxy-4betah-p-menth-8-eneGenerator
1Β,2β-epoxy-4betah-p-menth-8-eneGenerator
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name(1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane
Traditional Name(4R)-limonene 1β,2β-epoxide
CAS Registry NumberNot Available
SMILES
CC(=C)[C@@H]1CC[C@@]2(C)O[C@H]2C1
InChI Identifier
InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1
InChI KeyCCEFMUBVSUDRLG-KXUCPTDWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxepanes
Sub ClassNot Available
Direct ParentOxepanes
Alternative Parents
Substituents
  • Oxepane
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect
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 IDDB02924
Phenol Explorer Compound IDNot Available
FooDB IDFDB005025
KNApSAcK IDC00052234
Chemspider ID5256823
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID35669
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1511221
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available