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Record Information
Version4.0
StatusDetected and Quantified
Creation Date2006-05-22 15:12:39 UTC
Update Date2017-12-07 01:50:52 UTC
HMDB IDHMDB0003180
Secondary Accession Numbers
  • HMDB03180
Metabolite Identification
Common NameCortol
DescriptionInvolved in C21-Steroid hormone metabolism.
Structure
Thumb
Synonyms
ValueSource
20alpha-CortolHMDB
3alpha,11beta,17,20alpha,21-PentahydroxypregnaneHMDB
5beta-Pregnane-3alpha,11beta,17,20,21-pentolHMDB
alpha-CortolHMDB
Cortol, (3alpha,5beta,11beta,20R)-isomerMeSH
Cortol, (3beta,5beta,11beta,20R)-isomerMeSH
Cortol, (11beta)-isomerMeSH
Cortol, (3alpha,5alpha,11beta,20S)-isomerMeSH
Cortol, (3beta,5alpha,11beta,20R)-isomerMeSH
Chemical FormulaC21H36O5
Average Molecular Weight368.5075
Monoisotopic Molecular Weight368.256274262
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number516-38-1
SMILESNot Available
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-XPOJVAQCSA-N
Chemical Taxonomy
DescriptionThis compound 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 Descriptors
Ontology
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

  Tissue and substructures:

  Cell and elements:

Source:

  Biological:

    Animal:

Route of exposure:

  Enteral:

Process

Naturally occurring process:

  Biological process:

    Cellular process:

Role

Industrial application:

Biological role:

  Molecular messenger:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted PropertiesNot Available
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, Positivesplash10-0006-1110059000-84282b604dba72fc15edView in MoNA
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
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biofluid Locations
  • Urine
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.23 +/- 0.16 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.047 (0.038-0.065) umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified0.035 (0.026-0.046) umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified0.039 +/- 0.0065 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified48E-5 +/- 2.9E-6 umol/mmol creatinineAdult (>18 years old)Female
Normal
details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.039 +/- 0.0078 umol/mmol creatinineAdult (>18 years old)Female
Eating disorder
details
UrineDetected and Quantified0.072 +/- 0.015 umol/mmol creatinineAdult (>18 years old)Female
Eating disorder
details
UrineDetected and Quantified0.0001 +/- 0.0001 umol/mmol creatinineAdult (>18 years old)FemaleStress urinary incontinence details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB023120
KNApSAcK IDNot Available
Chemspider ID216069
KEGG Compound IDC05482
BioCyc IDCORTOL
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID3174
PubChem Compound246873
PDB IDNot Available
ChEBI ID3898
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Poor V, Biro I, Bufa A, Gati A, Fenyvesi I, Juricskay S, Tenyi T, Kilar F: Urinary steroids in young women with eating disorders. J Biochem Biophys Methods. 2004 Oct 29;61(1-2):199-205. [PubMed:15560936 ]
  2. Setchell KD, Shackleton CH: The in vivo metabolism of cortisol and corticosterone by the macaque monkey (Macaca fascicularis). Acta Endocrinol (Copenh). 1975 Jan;78(1):91-109. [PubMed:1172896 ]