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Showing Compound 3-Hydroxy-1,10-bisaboladien-9-one (FDB013259)

Record Information
Version1.0
Creation date2010-04-08 22:10:37 UTC
Update date2019-11-26 03:08:12 UTC
Primary IDFDB013259
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Hydroxy-1,10-bisaboladien-9-one
Description3-Hydroxy-1,10-bisaboladien-9-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 3-Hydroxy-1,10-bisaboladien-9-one.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP2.72ALOGPS
logP3.21ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)18.17ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity73 m³·mol⁻¹ChemAxon
Polarizability27.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H24O2
IUPAC name6-(4-hydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one
InChI IdentifierInChI=1S/C15H24O2/c1-11(2)9-14(16)10-12(3)13-5-7-15(4,17)8-6-13/h5,7,9,12-13,17H,6,8,10H2,1-4H3
InChI KeyOZDOAMOSJAOPRV-UHFFFAOYSA-N
Isomeric SMILESCC(CC(=O)C=C(C)C)C1CCC(C)(O)C=C1
Average Molecular Weight236.3499
Monoisotopic Molecular Weight236.177630012
Classification
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Bisabolane sesquiterpenoid
  • Sesquiterpenoid
  • Alpha,beta-unsaturated ketone
  • Tertiary alcohol
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Hydroxy-1,10-bisaboladien-9-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05uu-9520000000-33d5e5207835bf27acb6Spectrum
Predicted GC-MS3-Hydroxy-1,10-bisaboladien-9-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00nf-9450000000-ca22aee8ef3ee38d6f42Spectrum
Predicted GC-MS3-Hydroxy-1,10-bisaboladien-9-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0290000000-24c5c92df3badceaf21e2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fs9-6940000000-e8235f3c4eec5a808dae2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-9400000000-e634fb42738307c968fe2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1090000000-d77c3af04b464eec8c192016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-8490000000-0fff8a778d456492155b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9310000000-a96727f304d254192f122016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-c0031dc201eac6b6350a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-3970000000-a446ac1a6f967b0ccd992021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-8910000000-a4f02dbc0a51f86d1baa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-2910000000-461d2520a25d6745800e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9600000000-0e4bf57142837a5e3f1b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-3c30161d249fe52f8d7e2021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34722
CRC / DFC (Dictionary of Food Compounds) IDHQJ10-A:HQJ10-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference