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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 15:12:39 UTC
Update Date2022-03-07 02:49:18 UTC
HMDB IDHMDB0003180
Secondary Accession Numbers
  • HMDB03180
Metabolite Identification
Common NameCortol
DescriptionCortol 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, cortol is considered to be a steroid. Based on a literature review very few articles have been published on Cortol.
Structure
Data?1582752265
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, HMDB
Cortol, (3beta,5beta,11beta,20R)-isomerMeSH, HMDB
Cortol, (11beta)-isomerMeSH, HMDB
Cortol, (3alpha,5alpha,11beta,20S)-isomerMeSH, HMDB
Cortol, (3beta,5alpha,11beta,20R)-isomerMeSH, HMDB
Chemical FormulaC21H36O5
Average Molecular Weight368.5075
Monoisotopic Molecular Weight368.256274262
IUPAC Name(1S,2S,5R,7R,10S,11S,14R,15S,17S)-14-[(1S)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,14,17-triol
Traditional Namecortol
CAS Registry Number516-38-1
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-XPOJVAQCSA-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.05 g/LALOGPS
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
Polarizability41.55 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+185.831661259
DarkChem[M-H]-179.8131661259
DeepCCS[M-2H]-222.46430932474
DeepCCS[M+Na]+197.11230932474
AllCCS[M+H]+193.532859911
AllCCS[M+H-H2O]+191.032859911
AllCCS[M+NH4]+195.732859911
AllCCS[M+Na]+196.432859911
AllCCS[M-H]-193.432859911
AllCCS[M+Na-2H]-194.132859911
AllCCS[M+HCOO]-195.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cortol[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@]12C2884.1Standard polar33892256
Cortol[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@]12C3209.1Standard non polar33892256
Cortol[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@]12C3410.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cortol,1TMS,isomer #1C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO3236.5Semi standard non polar33892256
Cortol,1TMS,isomer #2C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C3203.4Semi standard non polar33892256
Cortol,1TMS,isomer #3C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C3194.3Semi standard non polar33892256
Cortol,1TMS,isomer #4C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO3147.6Semi standard non polar33892256
Cortol,1TMS,isomer #5C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO3230.5Semi standard non polar33892256
Cortol,2TMS,isomer #1C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO3211.9Semi standard non polar33892256
Cortol,2TMS,isomer #10C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO3099.8Semi standard non polar33892256
Cortol,2TMS,isomer #2C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO3118.2Semi standard non polar33892256
Cortol,2TMS,isomer #3C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C3245.3Semi standard non polar33892256
Cortol,2TMS,isomer #4C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C3240.3Semi standard non polar33892256
Cortol,2TMS,isomer #5C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C3191.3Semi standard non polar33892256
Cortol,2TMS,isomer #6C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C3105.1Semi standard non polar33892256
Cortol,2TMS,isomer #7C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3195.3Semi standard non polar33892256
Cortol,2TMS,isomer #8C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C3186.8Semi standard non polar33892256
Cortol,2TMS,isomer #9C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C3087.4Semi standard non polar33892256
Cortol,3TMS,isomer #1C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO3108.2Semi standard non polar33892256
Cortol,3TMS,isomer #10C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C3077.7Semi standard non polar33892256
Cortol,3TMS,isomer #2C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C3224.4Semi standard non polar33892256
Cortol,3TMS,isomer #3C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C3212.9Semi standard non polar33892256
Cortol,3TMS,isomer #4C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C3150.9Semi standard non polar33892256
Cortol,3TMS,isomer #5C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C3158.2Semi standard non polar33892256
Cortol,3TMS,isomer #6C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3253.9Semi standard non polar33892256
Cortol,3TMS,isomer #7C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C3106.3Semi standard non polar33892256
Cortol,3TMS,isomer #8C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3164.2Semi standard non polar33892256
Cortol,3TMS,isomer #9C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3109.6Semi standard non polar33892256
Cortol,4TMS,isomer #1C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C3156.3Semi standard non polar33892256
Cortol,4TMS,isomer #2C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C3153.7Semi standard non polar33892256
Cortol,4TMS,isomer #3C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3230.4Semi standard non polar33892256
Cortol,4TMS,isomer #4C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3175.4Semi standard non polar33892256
Cortol,4TMS,isomer #5C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3108.9Semi standard non polar33892256
Cortol,5TMS,isomer #1C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3178.3Semi standard non polar33892256
Cortol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@]1([C@@H](O)CO)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3490.1Semi standard non polar33892256
Cortol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3456.0Semi standard non polar33892256
Cortol,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3458.3Semi standard non polar33892256
Cortol,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)[C@@H](O)CO)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]123385.6Semi standard non polar33892256
Cortol,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@]4(O)[C@@H](O)CO)[C@@H]3CC[C@@H]2C13470.9Semi standard non polar33892256
Cortol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3716.2Semi standard non polar33892256
Cortol,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)[C@@H](O)CO)[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]123536.7Semi standard non polar33892256
Cortol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3721.7Semi standard non polar33892256
Cortol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)[C@@H](O)CO)[C@@H]3CC[C@@H]2C13678.4Semi standard non polar33892256
Cortol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)[C@@H](O)CO)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]123581.1Semi standard non polar33892256
Cortol,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3688.5Semi standard non polar33892256
Cortol,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3667.3Semi standard non polar33892256
Cortol,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]123576.3Semi standard non polar33892256
Cortol,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3672.3Semi standard non polar33892256
Cortol,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3570.3Semi standard non polar33892256
Cortol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3960.6Semi standard non polar33892256
Cortol,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3737.3Semi standard non polar33892256
Cortol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3901.2Semi standard non polar33892256
Cortol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]123817.2Semi standard non polar33892256
Cortol,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3902.4Semi standard non polar33892256
Cortol,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3821.5Semi standard non polar33892256
Cortol,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)[C@@H](O)CO)[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]123749.3Semi standard non polar33892256
Cortol,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3875.5Semi standard non polar33892256
Cortol,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3794.3Semi standard non polar33892256
Cortol,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]123739.9Semi standard non polar33892256
Cortol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C4154.4Semi standard non polar33892256
Cortol,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C4048.1Semi standard non polar33892256
Cortol,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]123974.5Semi standard non polar33892256
Cortol,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3979.5Semi standard non polar33892256
Cortol,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3943.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cortol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udr-2429000000-15aec784a8a0f9847c392017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cortol GC-MS (4 TMS) - 70eV, Positivesplash10-0006-1110059000-84282b604dba72fc15ed2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cortol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortol 10V, Positive-QTOFsplash10-0uyi-0019000000-ba136f37a2b1c6cc07b32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortol 20V, Positive-QTOFsplash10-0f89-0029000000-8987ce2c3818b2578b212016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortol 40V, Positive-QTOFsplash10-01pc-0392000000-996110fcbde05d8ebfbd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortol 10V, Negative-QTOFsplash10-014i-0009000000-4ee4e5cd610587f4dffc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortol 20V, Negative-QTOFsplash10-0ap1-3049000000-8673fac31109d071b1bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortol 40V, Negative-QTOFsplash10-0a4u-5098000000-4178c0caf4b916c307492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortol 10V, Positive-QTOFsplash10-014i-0009000000-e47b1d7b6bec3d0dacc32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortol 20V, Positive-QTOFsplash10-014i-1923000000-0f1e61a5efa16b0e413f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortol 40V, Positive-QTOFsplash10-014j-8690000000-4163d4f15643bf736eaa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortol 10V, Negative-QTOFsplash10-014i-0009000000-729eb97ff12e5f7bd15b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortol 20V, Negative-QTOFsplash10-014r-0009000000-75bbf6662cb76e23a78f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortol 40V, Negative-QTOFsplash10-0670-0049000000-e88f1353482306941d802021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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 Quantified0.00048 +/- 0.0000029 umol/mmol creatinineAdult (>18 years old)Female
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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
Phenol Explorer Compound IDNot Available
FooDB IDFDB023120
KNApSAcK IDNot Available
Chemspider ID216069
KEGG Compound IDC05482
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID3174
PubChem Compound246873
PDB IDNot Available
ChEBI ID3898
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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 ]