Record Information
Version1.0
Creation date2010-04-08 22:11:25 UTC
Update date2015-07-20 23:10:35 UTC
Primary IDFDB014711
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name7(14)-Bisabolene-2,3,10,11-tetrol
Description7(14)-Bisabolene-2,3,10,11-tetrol 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 7(14)-Bisabolene-2,3,10,11-tetrol.
CAS Number122470-42-2
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility4.94 g/LALOGPS
logP0.96ALOGPS
logP0.68ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)13.48ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity74.9 m³·mol⁻¹ChemAxon
Polarizability31.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H28O4
IUPAC name4-(5,6-dihydroxy-6-methylhept-1-en-2-yl)-1-methylcyclohexane-1,2-diol
InChI IdentifierInChI=1S/C15H28O4/c1-10(5-6-12(16)14(2,3)18)11-7-8-15(4,19)13(17)9-11/h11-13,16-19H,1,5-9H2,2-4H3
InChI KeyDIVJRNQAZRYCIO-UHFFFAOYSA-N
Isomeric SMILESCC(C)(O)C(O)CCC(=C)C1CCC(C)(O)C(O)C1
Average Molecular Weight272.3804
Monoisotopic Molecular Weight272.198759384
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
  • Cyclohexanol
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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-MS7(14)-Bisabolene-2,3,10,11-tetrol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-7970000000-4ab69158b7ea113d8f4eSpectrum
Predicted GC-MS7(14)-Bisabolene-2,3,10,11-tetrol, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002b-7433690000-64c4052775e5e4c244dcSpectrum
Predicted GC-MS7(14)-Bisabolene-2,3,10,11-tetrol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05g0-0290000000-becbd2656bc4319491922016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-2960000000-f54cd9e13b0ab65e6b592016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-9710000000-ffca1217d257399c5edc2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-43151dd52e806bd32b102016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0h90-1290000000-9f67abae57c71d95b9862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-9330000000-7df0802bfbff2fda07422016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05g0-0390000000-edff6161b0c0e3bcfdfb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f9j-6930000000-c24c59ae7d637c234bfe2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0536-9400000000-b879d3af4f954107dd802021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-ec07d9350eac05c8256d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0nta-2390000000-0f10942d771959f6b65c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-1690000000-1ea9b5984c6213edf1bc2021-09-22View 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 IDHMDB35918
CRC / DFC (Dictionary of Food Compounds) IDJVF09-R:JVF09-R
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
Processing...
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