Record Information
Version1.0
Creation date2010-04-08 22:10:37 UTC
Update date2015-07-20 22:57:33 UTC
Primary IDFDB013278
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAbietinol
DescriptionIsol. from Pinus sylvestris (Scotch pine)
CAS Number666-84-2
Structure
Thumb
Synonyms
SynonymSource
abieta-7,13-dien-18-olbiospider
Abieta-7,13-diene-18-olbiospider
Abietadienolbiospider
Abietinoldb_source
Abietolbiospider
Abietyl alcoholbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0074 g/LALOGPS
logP5.72ALOGPS
logP4.48ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)18.65ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity91.27 m³·mol⁻¹ChemAxon
Polarizability36.28 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC20H32O
IUPAC name[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methanol
InChI IdentifierInChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3
InChI KeyInChIKey=GQRUHVMVWNKUFW-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=CC2=CCC3C(C)(CO)CCCC3(C)C2CC1
Average Molecular Weight288
Monoisotopic Molecular Weight288
Classification
DescriptionThis compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Abietane diterpenoid
  • Phenanthrene
  • Hydrophenanthrene
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 83.27%; H 11.18%; O 5.55%DFC
Melting PointMp 85.5-87°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -73 (CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-0290000000-af18a5970796f3fa32cdView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0002-3339000000-aad770b671d73b3108f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0090000000-ddf49fe2967bfdfe3b87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-1290000000-a3d8825e338715564f4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0frj-4980000000-c6fa92030ecef40000baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-fbfdd6e9f713024808bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0090000000-36e756afeb4e399a453dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-0090000000-07eb2f2476ff813e9adcView in MoNA
ChemSpider ID92537
ChEMBL IDNot Available
KEGG Compound IDC11882
Pubchem Compound ID102461
Pubchem Substance IDNot Available
ChEBI ID29510
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34736
CRC / DFC (Dictionary of Food Compounds) IDHQT09-E:HQT09-E
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00000870
HET 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