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Showing Compound alpha-Bergamotenol (FDB015281)

Record Information
Version1.0
Creation date2010-04-08 22:11:45 UTC
Update date2019-11-26 03:11:22 UTC
Primary IDFDB015281
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Bergamotenol
Descriptionalpha-Bergamotenol, also known as α-bergamotenol, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on alpha-Bergamotenol.
CAS Number88034-74-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
a-BergamotenolGenerator
Α-bergamotenolGenerator
(Z)-alpha-trans-BergamotolHMDB
(Z)-trans- alpha-BergamotolHMDB
(Z,e)- alpha-BergamotolHMDB
9(10)Z,alpha-trans-BergamotenolHMDB
trans-(Z)-alpha-BergamotolHMDB
BergamotenolMeSH
(z,e)- α-bergamotolbiospider
(z)-α-trans-bergamotolbiospider
(z)-trans- α-bergamotolbiospider
Trans-(z)-α-bergamotolbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.059 g/LALOGPS
logP4.73ALOGPS
logP3.18ChemAxon
logS-3.6ALOGPS
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
Refractivity70.3 m³·mol⁻¹ChemAxon
Polarizability27.42 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H24O
IUPAC name(2Z)-5-{2,6-dimethylbicyclo[3.1.1]hept-2-en-6-yl}-2-methylpent-2-en-1-ol
InChI IdentifierInChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5-
InChI KeyJGINTSAQGRHGMG-WZUFQYTHSA-N
Isomeric SMILESC\C(CO)=C\CCC1(C)C2CC1C(C)=CC2
Average Molecular Weight220.3505
Monoisotopic Molecular Weight220.18271539
Classification
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Pinane monoterpenoid
  • Bicyclic monoterpenoid
  • Fatty alcohol
  • Fatty acyl
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.76%; H 10.98%; O 7.26%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -55.6 (c, 0.39 in CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSalpha-Bergamotenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-059i-9720000000-8e98ef67a24116aad887Spectrum
Predicted GC-MSalpha-Bergamotenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fi9-9850000000-922c9f80778f8f7cceb1Spectrum
Predicted GC-MSalpha-Bergamotenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSalpha-Bergamotenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-1290000000-82764a51158cd9b7d75d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-5970000000-be489f0877bb6451bc612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ba-6900000000-c50de81da86dbb4007cd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-e74a176c8ddb06d3a6b32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0390000000-8a4440d787016e7cad902016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-059i-4910000000-c8d5eed82e028e5724f32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2960000000-3237be9d70df67f8498c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3910000000-b237451ecb98777defd72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-9100000000-27022f255758c942fce12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-1b63a22300aa2b6744282021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0960000000-f6e79dbba4004cb28c3c2021-09-24View Spectrum
NMRNot Available
ChemSpider ID4519955
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5368743
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36402
CRC / DFC (Dictionary of Food Compounds) IDJYZ43-O:JYZ43-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00029348
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
FoodReference
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