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Showing Compound Epi-beta-santalol (FDB002053)

Record Information
Version1.0
Creation date2010-04-08 22:05:13 UTC
Update date2018-05-28 22:11:25 UTC
Primary IDFDB002053
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEpi-beta-santalol
Description(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol 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 (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol.
CAS Number42495-69-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.027 g/LALOGPS
logP4.42ALOGPS
logP3.24ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)16.64ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity69.23 m³·mol⁻¹ChemAxon
Polarizability27.2 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H24O
IUPAC name(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-ol
InChI IdentifierInChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-
InChI KeyOJYKYCDSGQGTRJ-WZUFQYTHSA-N
Isomeric SMILESC\C(CO)=C\CCC1(C)C2CCC(C2)C1=C
Average Molecular Weight220.3505
Monoisotopic Molecular Weight220.18271539
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
  • Sesquiterpenoid
  • Fatty alcohol
  • Fatty acyl
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
  • Campherenane and santalane sesquiterpenoids (C09720 )
  • Sesquiterpenoids (C15) (C09720 )
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0603-8920000000-5ecc49b8f3267a9c33d7Spectrum
Predicted GC-MS(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00b9-9880000000-ccd392a1f733a8a546e5Spectrum
Predicted GC-MS(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-1290000000-8f0808a293dbe2a15f472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-6960000000-ff8f6cc1608e420f4d792016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9300000000-554a84f1aa90d176d0052016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-71745dd1b2743ecceb5e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0390000000-42846b8821cf2fd358eb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-059i-4910000000-9b1cca6c08d73742424e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dj-6910000000-fc0fa14e01d23203d3ea2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01c0-8910000000-12e687e25f96600566c62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-a2c162e3a7223af8fbfe2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-3c9a230b4e12a301683c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0970000000-7a458969bccb72fc949e2021-09-22View Spectrum
NMRNot Available
ChemSpider ID4444864
ChEMBL IDNot Available
KEGG Compound IDC09720
Pubchem Compound ID5281532
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30232
CRC / DFC (Dictionary of Food Compounds) IDKFQ11-S:CDO25-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