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(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol (FDB012484)

Record Information
Version1.0
Creation date2010-04-08 22:10:12 UTC
Update date2019-11-26 03:06:53 UTC
Primary IDFDB012484
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol
Description(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24 (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number123086-83-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.6e-05 g/LALOGPS
logP8.32ALOGPS
logP8.1ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)18.96ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity139.56 m³·mol⁻¹ChemAxon
Polarizability57.38 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC31H52O
IUPAC name2,6,11,15-tetramethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol
InChI IdentifierInChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h9,15,20-22,24-25,27-28,32H,10-14,16-19H2,1-8H3/b23-9-
InChI KeyZIZODWXWMZVEEM-AQHIEDMUSA-N
Isomeric SMILESC\C=C(\CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC4(C)C3=CCC12C)C(C)C
Average Molecular Weight440.744
Monoisotopic Molecular Weight440.401816286
Classification
Description Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassStigmastanes and derivatives
Direct ParentStigmastanes and derivatives
Alternative Parents
Substituents
  • Triterpenoid
  • Stigmastane-skeleton
  • Hydroxysteroid
  • 3-hydroxysteroid
  • 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 84.48%; H 11.89%; O 3.63%DFC
Melting PointNot Available
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-MS(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03fr-1005900000-afb7d9f37bb78c7eea31Spectrum
Predicted GC-MS(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000t-2001900000-bf4d037ea9deb1cf3785Spectrum
Predicted GC-MS(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-0002900000-f102a52b6d16b0a8e12a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0095-5229300000-1a2fc432f1fd890ac1e02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0frt-9147300000-0df80e53ff7eae16ec1d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-9023eec8b578fa8dcd3c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000900000-be644c278ee03382b0e02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-3003900000-00a5c7f7178a091e67af2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-6abf4200d93b5ca719d02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000900000-211f179674261b0fdd6b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-0001900000-608b1ef50efb487ffb7d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1918600000-b1c4f0a0bf89ec7a8d172021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053s-9211100000-826cb673f380da85d9cf2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bu4-9712000000-cc344701627ecac3244a2021-09-24View Spectrum
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 IDHMDB34190
CRC / DFC (Dictionary of Food Compounds) IDHHH99-M:HHJ01-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