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Showing Compound psi-Taraxasteryl acetate (FDB014560)

Record Information
Version1.0
Creation date2010-04-08 22:11:20 UTC
Update date2019-11-26 03:10:20 UTC
Primary IDFDB014560
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namepsi-Taraxasteryl acetate
Descriptionpsi-Taraxasteryl acetate 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 psi-Taraxasteryl acetate.
CAS Number4586-65-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.0e-05 g/LALOGPS
logP6.94ALOGPS
logP7.83ChemAxon
logS-7.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity141.13 m³·mol⁻¹ChemAxon
Polarizability58.59 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC32H52O2
IUPAC name4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetate
InChI IdentifierInChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h12,21,23-27H,10-11,13-19H2,1-9H3
InChI KeyDYTVUYVLJDSMFA-UHFFFAOYSA-N
Isomeric SMILESCC1C2C3CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC=C1C
Average Molecular Weight468.7541
Monoisotopic Molecular Weight468.396730908
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
  • 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
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSpsi-Taraxasteryl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-1103900000-fe31b3c0a6343c3c7038Spectrum
Predicted GC-MSpsi-Taraxasteryl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-016r-0000900000-8227d623647d83a3e0722015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar0-2325900000-cdf72a5b2a09f74b13ce2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uyi-3429200000-ea297980d367efeddde82015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-0000900000-50fdbc6923752eaa1d462015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-2000900000-3c06a818d103f0716cbc2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-5001900000-15e61fcf51be6a629b9b2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-9000800000-bdf2d6e4af381756897a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000200000-4f34c5596a771f08da2a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-6000900000-a3d24826e51b731884d02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-0011900000-669f931156a135c6fccc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-0972200000-852d2623b56e18e315642021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1911000000-8be423e0279989792b452021-09-22View Spectrum
NMRNot Available
ChemSpider ID26503512
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID13970053
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35806
CRC / DFC (Dictionary of Food Compounds) IDJTK63-O:JSQ72-N
EAFUS IDNot Available
Dr. Duke IDPSI-TARAXASTEROL-ACETATE|PSEUDOTARAXASTEROL-ACETATE
BIGG IDNot Available
KNApSAcK IDC00031104
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
Processing...
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).