Oryzanol B (CHEM026133)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:48:45 UTC
Update Date2016-11-09 01:18:13 UTC
Accession NumberCHEM026133
Identification
Common NameOryzanol B
ClassSmall Molecule
DescriptionOryzanol b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Oryzanol b can be found in rice, which makes oryzanol b a potential biomarker for the consumption of this food product.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
gamma-OryzanolHMDB
Triacontane 3-(4-hydroxy-3-methoxyphenyl)-2-propenateHMDB
OryzanolHMDB
Chemical FormulaC41H60O4
Average Molecular Mass616.927 g/mol
Monoisotopic Mass616.449 g/mol
CAS Registry NumberNot Available
IUPAC Name(1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name(1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)O[C@@]1([H])CC[C@]23C[C@]22CC[C@]4(C)[C@]([H])(CCC4([H])[C@]2(C)CC[C@@]3([H])C1(C)C)[C@]([H])(C)CCC(=C)C(C)C
InChI IdentifierInChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34?,35+,38-,39+,40-,41+/m1/s1
InChI KeyZIWPYEIAPMTNTE-WTHHACQLSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Steroid ester
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Methoxyphenol
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • Methoxybenzene
  • Phenol
  • Alkyl aryl ether
  • Fatty acid ester
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Fatty acyl
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Ether
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.6e-05 g/LALOGPS
logP8.09ALOGPS
logP10.47ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)9.87ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity183.52 m³·mol⁻¹ChemAxon
Polarizability76 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-016r-1700759000-c836d8eb058087868e29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0059-4904621000-bbf4d9dd579210f122efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-5319311000-b8ecb74dd6c45d44bc9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0200509000-f99d6d664ee5ba8b1190Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0600912000-af990366e6122d5b5ba1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00g0-1400900000-9f8e345c823b189d07a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01dj-0029425000-08fb367e891704958cbdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-067j-9501011000-f04ca9876508726a5505Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-9400000000-a375cae9338f80c42092Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000309000-d01e52ae601e25b0b7d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ds-0900545000-b4ca086a8314993c9904Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00au-1900170000-8b1c779dad480ff084c9Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0302834
FooDB IDFDB006413
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID23089072
ChEBI IDNot Available
PubChem Compound ID24868322
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available