Record Information
Version1.0
Creation date2010-04-08 22:13:05 UTC
Update date2019-11-26 03:14:51 UTC
Primary IDFDB017436
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Bisabolol oxide B
Descriptionalpha-Bisabolol oxide B, also known as α-bisabolol oxide b, belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. alpha-Bisabolol oxide B has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), german camomiles (Matricaria recutita), fats and oils, herbs and spices, and red tea. This could make alpha-bisabolol oxide b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on alpha-Bisabolol oxide B.
CAS Number26184-88-3
Structure
Thumb
Synonyms
SynonymSource
a-Bisabolol oxide bGenerator
Α-bisabolol oxide bGenerator
Bisabololoxide bMeSH
(-)-alpha-Bisabolol oxide bHMDB
(-)-Bisabolol oxide bHMDB
Bisabolol oxide bHMDB
Bisabolol oxide IIHMDB
(-)-alpha-Bisabolol oxide Bbiospider
(-)-Bisabolol oxide Bbiospider
α-bisabolol oxide bbiospider
alpha-Bisabolol oxide Bbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.56ALOGPS
logP2.93ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)14.33ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity71.03 m³·mol⁻¹ChemAxon
Polarizability28.85 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H26O2
IUPAC name2-[5-methyl-5-(4-methylcyclohex-3-en-1-yl)oxolan-2-yl]propan-2-ol
InChI IdentifierInChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5,12-13,16H,6-10H2,1-4H3
InChI KeyRKBAYVATPNYHLW-UHFFFAOYSA-N
Isomeric SMILESCC1=CCC(CC1)C1(C)CCC(O1)C(C)(C)O
Average Molecular Weight238.3657
Monoisotopic Molecular Weight238.193280076
Classification
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Tertiary alcohol
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 75.58%; H 10.99%; O 13.42%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSalpha-Bisabolol oxide B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9310000000-a7fd0f32874a6a85c656Spectrum
Predicted GC-MSalpha-Bisabolol oxide B, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001j-9840000000-774a13c3b6a9f2348b81Spectrum
Predicted GC-MSalpha-Bisabolol oxide B, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSalpha-Bisabolol oxide B, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1390000000-112c4ece87eb8afc0bd5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0080-9750000000-1a037008e381a275741dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9500000000-9b22ad75939e4392d354Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0190000000-5bbd104dc57a44a6ae90Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1490000000-aaeb6ce808315d748691Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uds-4910000000-09872c033cc368c100c7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1590000000-4ae32f9b1bb6d3128f57Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01bi-5920000000-b435a4101bd181e31862Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05ox-9000000000-84b1fef4ae8a7c7702beSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-e665f494a7390ebf108dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0490000000-a286a4afcd3e92118fe8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00y0-1920000000-8a873b56f3c9813be9dcSpectrum
NMRNot Available
ChemSpider ID104826
ChEMBL IDNot Available
KEGG Compound IDC16774
Pubchem Compound ID117301
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38197
CRC / DFC (Dictionary of Food Compounds) IDKXQ91-M:KXQ91-M
EAFUS IDNot Available
Dr. Duke IDALPHA-BISABOLOL-OXIDE-B
BIGG IDNot Available
KNApSAcK IDC00011652
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.