Showing metabocard for 5b-Pregnanediol (BMDB0005943)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:19:21 UTC
Update Date2020-04-22 15:16:35 UTC
BMDB IDBMDB0005943
Secondary Accession Numbers
  • BMDB05943
Metabolite Identification
Common Name5b-Pregnanediol
Description5b-Pregnanediol, also known as a C21-steroid, belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton. Based on a literature review very few articles have been published on 5b-Pregnanediol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
a C21-SteroidChEBI
5beta-PregnanediolHMDB
Chemical FormulaC21H36
Average Molecular Weight288.5105
Monoisotopic Molecular Weight288.281701152
IUPAC Name14-ethyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane
Traditional Namepregnane
CAS Registry Number26856-62-2
SMILES
CCC1CCC2C3CCC4CCCCC4(C)C3CCC12C
InChI Identifier
InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3
InChI KeyJWMFYGXQPXQEEM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassPregnane steroids
Direct ParentPregnane steroids
Alternative Parents
Substituents
  • Pregnane-skeleton
  • Polycyclic hydrocarbon
  • Saturated hydrocarbon
  • Hydrocarbon
  • 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
logP6.69ALOGPS
logP6.55ChemAxon
logS-7.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity90.6 m³·mol⁻¹ChemAxon
Polarizability37.61 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, Positivesplash10-0ab9-0490000000-bfa22032ed10f7272c35View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-6a7fe6fe66ef2aa8f967View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-0690000000-9a9339453bd0000d1b85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-074j-1970000000-ecca1b7901be6fc3034fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-3f18605447d91b6b1978View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-cb628103448b1d0014d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-0190000000-3dc31595066351ca2742View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-e9c4bddaa949d16ac778View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2980000000-fea0430b1f99befe4883View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052e-9800000000-b56fcaa9b36504cf41c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-132b552b51d5cf36013fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-5a9ec8942fd95e1f7033View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0090000000-6bf578626ee50f19c1c1View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0256755
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023790
KNApSAcK IDNot Available
Chemspider ID12029
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID61313
References
Synthesis ReferenceWilson, Hildegard. Partition chromatography of the steroid hormones. Some principles of partition chromatography as applied to steroids. I. Column chromatographic methods for the analysis of neutral urinary steroid metabolites. II. Procedure for the estimation of pregnanediol and pregnanetriol in urine. III. Comments on pregnanediol and pregnanetriol. Lipids and Steroid Hormones in Clin. Med., Proc. Appl. Seminar, Washington, D.C. (F. William Sunderman and F. William Sunderman, Jr., editors. J. B. Lippincott Co.) (1960), Volume Date 1959, 123-7,128-37,138-9,139-40.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available