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Showing Compound 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol (FDB112387)

Record Information
Version1.0
Creation date2020-04-20 20:18:51 UTC
Update date2020-04-21 18:03:45 UTC
Primary IDFDB112387
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol
Description5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, also known as cholestane-3,7,12,25-tetrol or 3α,7α,12α,25-tetrahydroxycoprostane, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 5beta-cholestane-3alpha,7alpha,12alpha,25-tetrol is considered to be a bile acid. Based on a literature review a significant number of articles have been published on 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
5b-Cholestane-3a,7a,12a,25-tetrolGenerator
5Β-cholestane-3α,7α,12α,25-tetrolGenerator
5 beta Cholestane-3 alpha,7 alpha,12 alpha,25-tetrolHMDB
5 beta-Cholestane-3 beta,7 alpha,12 alpha,25-tetrolHMDB
Cholestane-3,7,12,25-tetrolHMDB
(3Α,5β,7α,12α)-cholestane-3,7,12,25-tetrolHMDB
3Α,7α,12α,25-tetrahydroxycoprostaneHMDB
(3alpha,5beta,7alpha,12alpha)-Cholestane-3,7,12,25-tetrolHMDB
3alpha,7alpha,12alpha,25-TetrahydroxycoprostaneHMDB
5b-Cholestan-3a,7a,12a,25-tetrolHMDB
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrolGenerator
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
Polarizability53.16 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC27H48O4
IUPAC name(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]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-RNUSRIHUSA-N
Isomeric SMILES[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(C)O
Average Molecular Weight436.677
Monoisotopic Molecular Weight436.355260026
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
  • 3-alpha-hydroxysteroid
  • Cyclic alcohol
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TMS_3_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TMS_3_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TMS_3_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TMS_3_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TMS_4_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, TBDMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-0000900000-ce7599af15d682b569c42019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1005900000-372cbf89a7b70f683e602019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7a-2209200000-de49d287713beec950402019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-0001900000-f8627b8fe61026d323ea2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0002900000-e0dbc20b7cbe891c1ef92019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uy0-2017900000-ec2da6f1ebd80a8be4862019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-0000900000-3776cbb3f067b3114cea2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uy3-9431700000-e8fb6d533c341214e7492021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btc-9531000000-a56819513601843f69332021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-0c413525e4be8a74c95d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000900000-ac053244f41b05618d022021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0001900000-46fbc2ed078e9f536fdc2021-09-23View 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 IDNot Available
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