Record Information
Version1.0
Creation date2010-04-08 22:12:33 UTC
Update date2019-11-26 03:13:33 UTC
Primary IDFDB016645
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTurmeronol B
DescriptionTurmeronol B belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Turmeronol B is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number131651-38-2
Structure
Thumb
Synonyms
SynonymSource
(+)-Turmeronol bHMDB
(+)-Turmeronol Bbiospider
Turmeronol Bdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.029 g/LALOGPS
logP3.39ALOGPS
logP4.27ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.46ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity71.69 m³·mol⁻¹ChemAxon
Polarizability26.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H20O2
IUPAC name6-(2-hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one
InChI IdentifierInChI=1S/C15H20O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h5-8,12,17H,9H2,1-4H3
InChI KeyWYIJOOQDLOBLCP-UHFFFAOYSA-N
Isomeric SMILESCC(CC(=O)C=C(C)C)C1=C(O)C=C(C)C=C1
Average Molecular Weight232.3181
Monoisotopic Molecular Weight232.146329884
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
  • P-cymene
  • M-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Toluene
  • Monocyclic benzene moiety
  • Benzenoid
  • Acryloyl-group
  • Enone
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic 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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.55%; H 8.68%; O 13.77%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]23D +79 (c, 0.1 in CHCl3)DFC
Spectroscopic UV Data276 (e 2650) (MeOH) (Derep)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001r-9820000000-0448855c5c4aab88e24eJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-6190000000-0e041b3893cbf5673465JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1290000000-80e900dcebfa08f17aacJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-5930000000-3ee357706b441e751e3aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o0-8900000000-1da7fe5de14b2e001de4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1090000000-3d743a7012d2743c1bd3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-9480000000-4669575a429d2d6d64acJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9410000000-3e49641faa588ee446e4JSpectraViewer
ChemSpider ID9130650
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10955433
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37563
CRC / DFC (Dictionary of Food Compounds) IDKSC49-E:KSC49-E
EAFUS IDNot Available
Dr. Duke IDTURMERONOL-B
BIGG IDNot Available
KNApSAcK IDC00032432
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 / Bioactivities
DescriptorIDDefinitionReference
antioxidant22586 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.DUKE
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.