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Showing Compound (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol (FDB020994)

Record Information
Version1.0
Creation date2010-04-08 22:15:24 UTC
Update date2019-11-26 03:19:44 UTC
Primary IDFDB020994
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol
Description(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review a small amount of articles have been published on (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol.
CAS Number138504-34-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(3a,5a,7a)-14-Methylergosta-9(11),24(28)-dien-3,7-diolGenerator
(3Α,5α,7α)-14-methylergosta-9(11),24(28)-dien-3,7-diolGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.0013 g/LALOGPS
logP6.42ALOGPS
logP6.04ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)18.36ChemAxon
pKa (Strongest Basic)-0.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity131.01 m³·mol⁻¹ChemAxon
Polarizability53.27 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC29H48O2
IUPAC name2,11,15-trimethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-ene-5,9-diol
InChI IdentifierInChI=1S/C29H48O2/c1-18(2)19(3)8-9-20(4)23-11-15-29(7)26-24(12-14-28(23,29)6)27(5)13-10-22(30)16-21(27)17-25(26)31/h12,18,20-23,25-26,30-31H,3,8-11,13-17H2,1-2,4-7H3
InChI KeyXCSSKRDLJIUVCE-UHFFFAOYSA-N
Isomeric SMILESCC(C)C(=C)CCC(C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C
Average Molecular Weight428.6902
Monoisotopic Molecular Weight428.36543078
Classification
Description Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassErgostane steroids
Direct ParentErgosterols and derivatives
Alternative Parents
Substituents
  • Ergosterol-skeleton
  • 7-hydroxysteroid
  • 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
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.25%; H 11.29%; O 7.46%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(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03yj-1119400000-eb67b6ae83a35d08c456Spectrum
Predicted GC-MS(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-2010590000-5af5aff1f5048cb81eb8Spectrum
Predicted GC-MS(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-0005900000-229db76c0c47310479a62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01u0-4039400000-6e244b3fdc62816580aa2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-8049100000-ee5fd6d366c83a3c6d102017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-75b0d4ca930548c58cc02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0000900000-babef958fdf80d7832bf2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-2009500000-f8bf7dbfe1822e0104172017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-08c8d00e3f1ae63a05c92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000900000-1299117906d726c77a712021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0003900000-bece53934f929acc06b92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9102200000-6246b8f12ca0ecd78bdb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9110000000-c29a3c6b6769c7b9b0432021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o0-9300000000-f75349bc22a41dd856e72021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID85623761
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41112
CRC / DFC (Dictionary of Food Compounds) IDNHR65-L:NHR66-M
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