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Showing Compound alpha-Bisabolol oxide C (FDB017366)

Record Information
Version1.0
Creation date2010-04-08 22:13:03 UTC
Update date2019-11-26 03:14:43 UTC
Primary IDFDB017366
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Bisabolol oxide C
Descriptionalpha-Bisabolol oxide C, also known as α-bisabolol oxide C, belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. alpha-Bisabolol oxide C has been detected, but not quantified in, several different foods, such as fats and oils, green tea, black tea, german camomiles (Matricaria recutita), and red tea. This could make alpha-bisabolol oxide C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on alpha-Bisabolol oxide C.
CAS Number59861-08-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
a-Bisabolol oxide CGenerator
Α-bisabolol oxide CGenerator
1,5-Bis(2-carboxyanilino)anthraquinoneHMDB
Bisabolol oxide CHMDB
N,N'-(1,5-anthraquinonylene)dianthranilic acidHMDB
N,N'-1,5-anthraquinonylenedi--anthranilic acidHMDB
N,N'-1,5-anthraquinonylenedi-anthranilic acidHMDB
Violet BN acid anthraquinoneHMDB
Vulcan violet BNHMDB
alpha-Bisabolol oxide Cbiospider
Anthranilic acid, N,N'-1,5-anthraquinonylenedi-biospider
Anthranilic acid, N,N'-1,5-anthraquinonylenedi--biospider
N,N'-(1,5-Anthraquinonylene)dianthranilic acidbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP3.64ALOGPS
logP3.01ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)13.99ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity70.95 m³·mol⁻¹ChemAxon
Polarizability28.51 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H26O2
IUPAC name1,3-dimethyl-3-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octan-6-ol
InChI IdentifierInChI=1S/C15H26O2/c1-11(2)6-5-8-14(3)12-7-9-15(4,17-14)13(16)10-12/h6,12-13,16H,5,7-10H2,1-4H3
InChI KeyYXKYEDPZIRLAKN-UHFFFAOYSA-N
Isomeric SMILESCC(C)=CCCC1(C)OC2(C)CCC1CC2O
Average Molecular Weight238.3657
Monoisotopic Molecular Weight238.193280076
Classification
Description Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxanes
Sub ClassNot Available
Direct ParentOxanes
Alternative Parents
Substituents
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 75.58%; H 10.99%; O 13.42%DFC
Melting PointMp 99-100°DFC
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 C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9620000000-c99dda84adb0ad2da6e2Spectrum
Predicted GC-MSalpha-Bisabolol oxide C, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00bl-9130000000-7a75dc0ff2be3c2a2d8bSpectrum
Predicted GC-MSalpha-Bisabolol oxide C, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0290000000-e008269dc7833b2e566b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-4970000000-5393a92a8e2446bfeaca2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9600000000-52ace0f5559168d49f502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-654ed5302e65b3a60e492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-5758c383c882e69e06292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0q2i-2940000000-de4dcd6832a649c261e82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0490000000-592448e0397077774c5c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001u-9110000000-b71e32fdc9c2df870ac62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-067i-9000000000-59ba8cab0ad0b9ca86fd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-e665f494a7390ebf108d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-e665f494a7390ebf108d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0090000000-83bbce57b482778820d72021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID66490
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38138
CRC / DFC (Dictionary of Food Compounds) IDKXJ15-J:KXJ15-J
EAFUS IDNot Available
Dr. Duke IDALPHA-BISABOLOLOXIDE-C
BIGG IDNot Available
KNApSAcK IDC00011653
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.