Record Information
Version1.0
Creation date2010-04-08 22:15:21 UTC
Update date2019-11-26 03:19:38 UTC
Primary IDFDB020923
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol
Description(3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol 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 (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number104729-39-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00072 g/LALOGPS
logP6.61ALOGPS
logP6.38ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)17.59ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity127.83 m³·mol⁻¹ChemAxon
Polarizability49.35 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC28H42O
IUPAC name14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8,10-trien-5-ol
InChI IdentifierInChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,22,24,26,29H,11-16H2,1-6H3/b8-7+
InChI KeySHHHPKBCWIDXJY-BQYQJAHWSA-N
Isomeric SMILESCC(C)C(C)\C=C\C(C)C1CCC2=C3C=CC4=CC(O)CCC4(C)C3CCC12C
Average Molecular Weight394.6325
Monoisotopic Molecular Weight394.323565966
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 ParentsNot Available
SubstituentsNot Available
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-MS(3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00or-1019000000-cd4cb675c4a581f696e7Spectrum
Predicted GC-MS(3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-4004900000-ec8694e98666773d08bfSpectrum
Predicted GC-MS(3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-1009000000-bd93f84c33b894dcb9712017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9028000000-cec14a03110396592a0c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9066000000-6bca112a6a93c02da6a92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-f5b39dad8dba63ca65aa2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0009000000-de8c8f52bb6cd1dce7f92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-3029000000-3e04532d98b087c9ff1e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0039000000-90c6de8a1611785e17c92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-6069000000-4d7dd81f2c9d6ef5823b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-9321000000-bde89eae29423a93cfc12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-e834639121d2c204781a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0009000000-f476e1254af4985859de2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0019000000-6e197f58e78626ac90f72021-09-22View 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 IDHMDB41050
CRC / DFC (Dictionary of Food Compounds) IDNGN27-A:NGN28-B
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
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