Record Information
Version1.0
Creation date2010-04-08 22:10:55 UTC
Update date2015-07-20 23:02:29 UTC
Primary IDFDB013797
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Boswellic acid acetate
DescriptionConstit. of frankincense and hops
CAS Number5968-70-7
Structure
Thumb
Synonyms
SynonymSource
3-O-Acetyl-beta-boswellic acidmanual
3alpha-Acetyl-hydroxy-12-ursen-24-oic acidmanual
beta-Boswellic acid 3-acetatemanual
beta-Boswellic acid acetatemanual
Predicted Properties
PropertyValueSource
Water Solubility0.0001 g/LALOGPS
logP7.17ALOGPS
logP7.02ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)4.47ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity142.85 m³·mol⁻¹ChemAxon
Polarizability59.73 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC32H50O4
IUPAC name3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
InChI IdentifierInChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)
InChI KeyInChIKey=YJBVHJIKNLBFDX-UHFFFAOYSA-N
Isomeric SMILESCC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C5CCC34C)C(O)=O)C2C1C
Average Molecular Weight499
Monoisotopic Molecular Weight498
Classification
DescriptionThis compound belongs to the class of chemical entities known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomChemical entities
Super ClassOrganic compounds
ClassLipids and lipid-like molecules
Sub ClassPrenol lipids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Hydroxysteroid
  • 15-hydroxysteroid
  • Steroid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.06%; H 10.10%; O 12.83%DFC
Melting PointMp 273-275°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +149 (c, 2.1 in 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, Positivesplash10-001i-1004900000-8864126b14cb7aee6db6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0a4l-2004190000-7154edab946b77a4a4d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-0000900000-3c94b341c8d3bcc0563eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k9l-0003900000-d4ab5d11310a0ef6b91aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-2236900000-d435dc7bf2b7889a42d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-0000900000-14bc7049dc5a6ac0c8cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-1001900000-25f2f1e4d7c6984cac21View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3000900000-1726cf5d26c23229b487View in MoNA
ChemSpider ID3006422
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID3778105
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35160
CRC / DFC (Dictionary of Food Compounds) IDJHG38-K:JHG42-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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