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Showing Compound beta-Sitosterol acetate (FDB001959)

Record Information
Version1.0
Creation date2010-04-08 22:05:11 UTC
Update date2019-11-26 02:56:49 UTC
Primary IDFDB001959
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Sitosterol acetate
Descriptionbeta-Sitosterol acetate, also known as b-sitosterol acetic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on beta-Sitosterol acetate.
CAS Number915-05-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
b-Sitosterol acetateGenerator
b-Sitosterol acetic acidGenerator
beta-Sitosterol acetic acidGenerator
Β-sitosterol acetateGenerator
Β-sitosterol acetic acidGenerator
3beta -Acetoxystigmast-5-eneHMDB
3beta-Acetoxystigmast-5-eneHMDB
Acetyl-beta -sitosterolHMDB
Acetyl-beta-sitosterolHMDB
beta -Sitosterol 3-acetateHMDB
beta -Sitosterol acetateHMDB
beta -Sitosterol, acetateHMDB
beta -Sitosteryl acetateHMDB
beta -Stitosteryl acetateHMDB
beta-Sitosterol 3-acetateHMDB
beta-Sitosteryl acetateHMDB
Sitosterol acetateHMDB
Sitosterol,beta , acetateHMDB
Sitosterol,beta, acetateHMDB
Sitosteryl acetateHMDB
Stigmast-5-en-3-beta-yl acetateHMDB
Stigmast-5-en-3-ol, acetateHMDB
Stigmast-5-en-3-ol, acetate (8ci)HMDB
Stigmast-5-en-3-ol, acetate, (3beta)- (9ci)HMDB
Stigmast-5-en-3-yl acetateHMDB
Stigmast-5-en-3beta -ol, acetateHMDB
Stigmast-5-en-3beta -yl acetateHMDB
Stigmast-5-en-3beta-ol, acetateHMDB
Stigmast-5-en-3beta-yl acetateHMDB
14-(5-Ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetic acidGenerator
β-Sitosterol 3-acetatebiospider
β-sitosterol acetatebiospider
β-sitosterol, acetatebiospider
β-sitosteryl acetatebiospider
β-stitosteryl acetatebiospider
3β-Acetoxystigmast-5-enebiospider
Acetyl-β-sitosterolbiospider
Beta-sitosterol acetatebiospider
Beta-sitosteryl acetatebiospider
Sitosterol,β, acetatebiospider
Stigmast-5-en-3-ol, acetate (8CI)biospider
Stigmast-5-en-3-ol, acetate, (3β)-biospider
Stigmast-5-en-3-ol, acetate, (3beta)- (9CI)biospider
Stigmast-5-en-3β-ol, acetatebiospider
Stigmast-5-en-3β-yl acetatebiospider
Predicted Properties
PropertyValueSource
Water Solubility9.8e-06 g/LALOGPS
logP7.71ALOGPS
logP8.29ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity138.92 m³·mol⁻¹ChemAxon
Polarizability58.38 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC31H52O2
IUPAC name14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate
InChI IdentifierInChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3
InChI KeyPBWOIPCULUXTNY-UHFFFAOYSA-N
Isomeric SMILESCCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(C)=O)C(C)C
Average Molecular Weight456.7434
Monoisotopic Molecular Weight456.396730908
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
  • C24-propyl-sterol-skeleton
  • Steroid ester
  • Steroid
  • Delta-5-steroid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.52%; H 11.47%; O 7.01%DFC
Melting PointMp 134°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]22D -38.5DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSbeta-Sitosterol acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-5209800000-eab30f0227f5df09a597Spectrum
Predicted GC-MSbeta-Sitosterol acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-1003900000-d6aab6800e421ed647842016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-5109300000-5654fd945d22f7022e992016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kb-9168000000-818d9b4fb568e64888102016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-1000900000-d78d858a779a2258ed0b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-2001900000-935680945898a166eb972016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06r5-9008300000-a6a1e12bff781dcf795a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-4009800000-da068be0b0dfc95547be2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000100000-3e4b5f1dcac56c94678b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-83186f964537081b52ba2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-0007900000-3bd55f5fa1b3cb8bc01c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9127300000-5a2199c7d3715d42f60d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9304000000-bb7d29a46b3f629071282021-09-22View Spectrum
NMRNot Available
ChemSpider ID454631
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID521199
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30151
CRC / DFC (Dictionary of Food Compounds) IDCBR05-M:CBR06-N
EAFUS IDNot Available
Dr. Duke IDNot Available
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