Record Information
Version1.0
Creation date2011-09-21 00:09:25 UTC
Update date2017-03-11 23:00:18 UTC
Primary IDFDB022165
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCholestane-3,7,12,25-tetrol
DescriptionCholestane-3,7,12,25-tetrol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Cholestane-3,7,12,25-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number18866-87-0
Structure
Thumb
Synonyms
SynonymSource
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrolHMDB
5beta-Cholestane-3beta,7alpha,12alpha,25-tetrolHMDB
5 beta-Cholestane-3 beta,7 alpha,12 alpha,25-tetrolMeSH
5 beta Cholestane-3 alpha,7 alpha,12 alpha,25-tetrolMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.021 g/LALOGPS
logP3.64ALOGPS
logP3.51ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)18.3ChemAxon
pKa (Strongest Basic)-0.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity124.71 m³·mol⁻¹ChemAxon
Polarizability53.2 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC27H48O4
IUPAC name(1S,2S,10R,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol
InChI IdentifierInChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17?,18?,19-,20+,21+,22?,23?,24+,26+,27-/m1/s1
InChI KeyNTIXPPFPXLYJCT-OWOWEXKPSA-N
Isomeric SMILES[H][C@@]12CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]1(C)C(O)C[C@@]1([H])[C@@]2([H])C(O)CC2CC(O)CC[C@]12C
Average Molecular Weight436.6676
Monoisotopic Molecular Weight436.355260024
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 Parents
Substituents
  • Cholesterol
  • Cholesterol-skeleton
  • 25-hydroxysteroid
  • 3-hydroxysteroid
  • 12-hydroxysteroid
  • 7-hydroxysteroid
  • Hydroxysteroid
  • Cyclic alcohol
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
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-MSCholestane-3,7,12,25-tetrol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05tf-1359600000-1747b22b3f90d3c35e0bSpectrum
Predicted GC-MSCholestane-3,7,12,25-tetrol, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-2213149000-ab7b7c09a32fd3e98e45Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-0000900000-ce7599af15d682b569c4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1005900000-372cbf89a7b70f683e60Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7a-2209200000-de49d287713beec95040Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-0001900000-f8627b8fe61026d323eaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0002900000-e0dbc20b7cbe891c1ef9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uy0-2017900000-ec2da6f1ebd80a8be486Spectrum
NMRNot Available
ChemSpider ID21376126
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53477712
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00655
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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