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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:58:04 UTC
Update Date2022-03-07 02:55:03 UTC
HMDB IDHMDB0036791
Secondary Accession Numbers
  • HMDB36791
Metabolite Identification
Common NameIsokobusone
DescriptionIsokobusone belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. Isokobusone has been detected, but not quantified in, root vegetables. This could make isokobusone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isokobusone.
Structure
Thumb
Synonyms
ValueSource
6-Hydroxy-15-nor-7(14)-caryophyllen-3-oneHMDB
IsokobusoneMeSH
Chemical FormulaC14H22O2
Average Molecular Weight222.3233
Monoisotopic Molecular Weight222.161979948
IUPAC Name5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one
Traditional Name5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one
CAS Registry Number24173-72-6
SMILES
CC1(C)CC2C1CCC(=C)C(O)CCC2=O
InChI Identifier
InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3
InChI KeyBSFUDCIRZBAPDS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclic alcohols and derivatives
Alternative Parents
Substituents
  • Cyclic alcohol
  • Secondary alcohol
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point108 - 109 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility511.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available146.033http://allccs.zhulab.cn/database/detail?ID=AllCCS00001343
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB015735
KNApSAcK IDC00012491
Chemspider ID3085398
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3860435
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1857221
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.. .