Record Information
Version1.0
Creation date2010-04-08 22:15:08 UTC
Update date2019-11-26 03:19:11 UTC
Primary IDFDB020593
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3beta-12,21-Baccharadien-3-ol
Description3beta-12,21-Baccharadien-3-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 3beta-12,21-Baccharadien-3-ol.
CAS Number160598-94-7
Structure
Thumb
Synonyms
SynonymSource
3b-12,21-Baccharadien-3-olGenerator
3Β-12,21-baccharadien-3-olGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.00016 g/LALOGPS
logP8.37ALOGPS
logP7.76ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)19.49ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity134.74 m³·mol⁻¹ChemAxon
Polarizability54.98 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC30H50O
IUPAC name1,1,4a,8,10a,10b-hexamethyl-8-(4-methylpent-3-en-1-yl)-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
InChI IdentifierInChI=1S/C30H50O/c1-21(2)10-9-15-27(5)18-19-29(7)22(20-27)11-12-24-28(6)16-14-25(31)26(3,4)23(28)13-17-30(24,29)8/h10-11,23-25,31H,9,12-20H2,1-8H3
InChI KeyPLCSXUZKJJNYDO-UHFFFAOYSA-N
Isomeric SMILESCC(C)=CCCC1(C)CCC2(C)C(C1)=CCC1C3(C)CCC(O)C(C)(C)C3CCC21C
Average Molecular Weight426.7174
Monoisotopic Molecular Weight426.386166222
Classification
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
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 84.44%; H 11.81%; O 3.75%DFC
Melting PointMp 133-135°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-MS3beta-12,21-Baccharadien-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dj-2019500000-53903744a07109015026Spectrum
Predicted GC-MS3beta-12,21-Baccharadien-3-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-3011900000-a6484d2c320738994655Spectrum
Predicted GC-MS3beta-12,21-Baccharadien-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0003900000-98263bbe1ac627913655Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a70-5549500000-fd1b21b0d8d618da9028Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0m0j-4569100000-06d7e37c23ea92bf9d33Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-06ca5c1bd09a85898226Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000900000-e66fa3044f384098535dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-1009400000-42dbd618918908f81a5aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-590c9e4adfdd12b64d93Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000900000-590c9e4adfdd12b64d93Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0001900000-976ebdb211cd92648b2cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0019400000-a8016bb0a20a03119dc8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0076-9737200000-5330a0eabf808fd05aefSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9330000000-3c519fb37a5d85ca6957Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40777
CRC / DFC (Dictionary of Food Compounds) IDMVF95-V:MVF96-W
EAFUS IDNot Available
Dr. Duke IDBACCHARA-12-21-DIEN-3-BETA-OL
BIGG IDNot Available
KNApSAcK IDNot Available
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).