Record Information
Version1.0
Creation date2010-04-08 22:10:19 UTC
Update date2019-11-26 03:07:26 UTC
Primary IDFDB012709
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3beta,4alpha,5alpha,24Z)-4-Methylstigmasta-8(14),24(28)-dien-3-ol
DescriptionConstituent of Phaseolus vulgaris (kidney bean). (3beta,4alpha,5alpha,24Z)-4-Methylstigmasta-8(14),24(28)-dien-3-ol is found in pulses, yellow wax bean, and green bean.
CAS Number78285-84-4
Structure
Thumb
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00036 g/LALOGPS
logP7.14ALOGPS
logP7.76ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)18.89ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity134.82 m³·mol⁻¹ChemAxon
Polarizability55.33 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC30H50O
IUPAC name2,6,15-trimethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-5-ol
InChI IdentifierInChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,19-21,24-25,27-28,31H,9-18H2,1-7H3/b22-8-
InChI KeyAKVZDXJZUDQNTI-UYOCIXKTSA-N
Isomeric SMILESC\C=C(\CCC(C)C1CCC2=C3CCC4C(C)C(O)CCC4(C)C3CCC12C)C(C)C
Average Molecular Weight426.7174
Monoisotopic Molecular Weight426.386166222
Classification
ClassificationNot classified
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 84.44%; H 11.81%; O 3.75%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,24Z)-4-Methylstigmasta-8(14),24(28)-dien-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01ot-1129400000-b50d07eb1c0a5245deacSpectrum
Predicted GC-MS(3beta,4alpha,5alpha,24Z)-4-Methylstigmasta-8(14),24(28)-dien-3-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0089-2102900000-d9820ff3cededdf63ea7Spectrum
Predicted GC-MS(3beta,4alpha,5alpha,24Z)-4-Methylstigmasta-8(14),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, Positivesplash10-0a6r-0012900000-461445c1b077b74b76362016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06tb-5239300000-aefe0c081fcebc9ebcdf2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ot-8169100000-6be5d6dae703b5672edf2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-04b09657d72f26efd5eb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0001900000-d4c023e0ea2ec799df7a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4009600000-b76f92f8935f5e1de73b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0009000000-b14f4c6bacaf408404c72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015a-9126200000-5b2ce52142d90dde34552021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ced-9521000000-261cd6b298356dedf55d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-590c9e4adfdd12b64d932021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000900000-d780834f52f7815806772021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0adl-0004900000-eea23ed0ef51082dead72021-09-24View 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 IDHMDB34348
CRC / DFC (Dictionary of Food Compounds) IDHGP41-W:HJZ84-E
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