Record Information
Version1.0
Creation date2010-04-08 22:13:22 UTC
Update date2019-11-26 03:15:22 UTC
Primary IDFDB017871
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePolyporusterone E
DescriptionPolyporusterone E belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Polyporusterone E is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number141360-92-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP3.08ALOGPS
logP3.61ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)13.53ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.29 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity127.91 m³·mol⁻¹ChemAxon
Polarizability52.89 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC28H44O5
IUPAC name4,5,11-trihydroxy-2,15-dimethyl-14-{1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one
InChI IdentifierInChI=1S/C28H44O5/c1-14(2)15(3)24-25(33-24)16(4)17-8-10-28(32)19-11-21(29)20-12-22(30)23(31)13-26(20,5)18(19)7-9-27(17,28)6/h11,14-18,20,22-25,30-32H,7-10,12-13H2,1-6H3
InChI KeyBBNQTVHCXTWVJZ-UHFFFAOYSA-N
Isomeric SMILESCC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
Average Molecular Weight460.646
Monoisotopic Molecular Weight460.318874518
Classification
Description Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassCholestane steroids
Direct ParentCholesterols and derivatives
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Biological location:

Route of exposure:

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-MSPolyporusterone E, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000x-3122900000-418b6a67fd1fd783e893Spectrum
Predicted GC-MSPolyporusterone E, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-6000159000-2272c4934b1b8b3bedfbSpectrum
Predicted GC-MSPolyporusterone E, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01r6-1001900000-8c342628fdbd15699b7d2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9308800000-192ca5eae4442b08b5d02016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00o0-9115000000-0ef1a9dbd133be708e642016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-5006900000-e76eaf38224c0cf9f6802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-4003900000-95984bdbd8b3c2ad30dc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9004000000-3a1ff1b5f2cde9a93c422016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03kc-6105900000-7612754b837938d709d52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r2-9105200000-81c4f032ff30ae7450252021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9315000000-8e71243d82610661e3ea2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-4e138e4cf727b93718f52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0103900000-edf5e2e5b8fedddda2902021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05tu-1009300000-98283234eb8f29a779362021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID75048996
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38498
CRC / DFC (Dictionary of Food Compounds) IDLBN28-W:LBN29-X
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