Showing metabocard for Beta-Cortol (BMDB0005821)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:18:56 UTC
Update Date2020-04-22 15:16:27 UTC
BMDB IDBMDB0005821
Secondary Accession Numbers
  • BMDB05821
Metabolite Identification
Common NameBeta-Cortol
Descriptionbeta-Cortol, also known as b-cortol, belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Thus, beta-cortol is considered to be a steroid. Based on a literature review a significant number of articles have been published on beta-Cortol.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
b-CortolGenerator
Β-cortolGenerator
(3alpha,5beta,11beta,20R) Pregnane-3,11,17,20,21-pentolHMDB
3alpha,11beta,17,20beta,21-PentahydroxypregnaneHMDB
5beta-Pregnan-3alpha,11beta,20,20beta,21-pentolHMDB
5beta-Pregnane-3alpha,11beta,17,20beta,21-pentol 20beta-cortolHMDB
5beta-Pregnane-3alpha,11beta,17alpha,20beta,21-pentolHMDB
Cortol-20betaHMDB
Pregnane-3alpha,11beta,17,20beta,21-pentolHMDB
(3alpha,5beta,11beta,20R)-Pregnane-3,11,17,20,21-pentolHMDB
(3α,5β,11β,20R)-Pregnane-3,11,17,20,21-pentolHMDB
20beta-CortolHMDB
20β-CortolHMDB
3α,11β,17,20β,21-PentahydroxypregnaneHMDB
5beta-Pregnane-3alpha,11beta,17,20beta,21-pentolHMDB
5β-Pregnan-3α,11β,20,20β,21-pentolHMDB
5β-Pregnane-3α,11β,17,20β,21-pentolHMDB
5β-Pregnane-3α,11β,17α,20β,21-pentolHMDB
Cortol-20βHMDB
Pregnane-3α,11β,17,20β,21-pentolHMDB
beta-CortolHMDB
Chemical FormulaC21H36O5
Average Molecular Weight368.5075
Monoisotopic Molecular Weight368.256274262
IUPAC Name(1S,2S,5R,7R,10S,11S,14R,15S,17S)-14-[(1R)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14,17-triol
Traditional Name(1S,2S,5R,7R,10S,11S,14R,15S,17S)-14-[(1R)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14,17-triol
CAS Registry Number667-65-2
SMILES
[H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C
InChI Identifier
InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1
InChI KeyFFPUNPBUZDTHJI-ZFOKFBPFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassHydroxysteroids
Direct Parent21-hydroxysteroids
Alternative Parents
Substituents
  • Progestogin-skeleton
  • 21-hydroxysteroid
  • Pregnane-skeleton
  • 3-hydroxysteroid
  • 11-beta-hydroxysteroid
  • 11-hydroxysteroid
  • 3-alpha-hydroxysteroid
  • 17-hydroxysteroid
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.43ALOGPS
logP0.5ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)12.99ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area101.15 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity98.37 m³·mol⁻¹ChemAxon
Polarizability41.77 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udr-2429000000-15aec784a8a0f9847c39View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0006-0331239000-dfe82ed4bb65bd490da0View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uyi-0019000000-ba136f37a2b1c6cc07b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0029000000-8987ce2c3818b2578b21View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pc-0392000000-996110fcbde05d8ebfbdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-4ee4e5cd610587f4dffcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ap1-3049000000-8673fac31109d071b1bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4u-5098000000-4178c0caf4b916c30749View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-e47b1d7b6bec3d0dacc3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1923000000-0f1e61a5efa16b0e413fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-8690000000-4163d4f15643bf736eaaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-729eb97ff12e5f7bd15bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0009000000-75bbf6662cb76e23a78fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0670-0049000000-e88f1353482306941d80View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005821
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023774
KNApSAcK IDC00001162
Chemspider ID215388
KEGG Compound IDC01235
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439451
PDB IDNot Available
ChEBI ID17505
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available