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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2007-04-12 13:11:37 UTC
Update Date2022-03-07 02:49:29 UTC
HMDB IDHMDB0005821
Secondary Accession Numbers
  • HMDB05821
Metabolite Identification
Common Namebeta-Cortol
Descriptionbeta-Cortol is a normal androgen metabolite present in adults. It has been found in the urine of infants as well. beta-Cortol is the 5beta enantiomer of beta-allocortol. beta-Cortol levels are significantly higher in premenopausal women with leiomyomas than in age-matched healthy premenopausal control women. Uterine leiomyomas are tumours closely associated with estrogen levels and it has been noted that the development of leiomyomas depends on the condition of menstruation, perimenopause, and pregnancy (PMID: 14698830 , 14616886 , 14643447 , 15635046 , 14709852 ).
Structure
Data?1583257864
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
Physiological effect
Disposition
Biological locationRoute of exposureSource
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 Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available202.65http://allccs.zhulab.cn/database/detail?ID=AllCCS00001855
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
Polarizability41.77 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]+184.00931661259
DarkChem[M-H]-178.21831661259
DeepCCS[M-2H]-221.90630932474
DeepCCS[M+Na]+196.63630932474
AllCCS[M+H]+192.532859911
AllCCS[M+H-H2O]+190.232859911
AllCCS[M+NH4]+194.732859911
AllCCS[M+Na]+195.332859911
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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-Cortol,2TBDMS,isomer #6CC(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](CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C13667.3Semi standard non polar33892256
beta-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
beta-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
beta-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
beta-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
beta-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
beta-Cortol,3TBDMS,isomer #2CC(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](CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C13901.2Semi standard non polar33892256
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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 - beta-Cortol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udr-2429000000-15aec784a8a0f9847c392017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Cortol GC-MS (4 TMS) - 70eV, Positivesplash10-0006-0331239000-dfe82ed4bb65bd490da02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-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 - beta-Cortol 10V, Positive-QTOFsplash10-0uyi-0019000000-ba136f37a2b1c6cc07b32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Cortol 20V, Positive-QTOFsplash10-0f89-0029000000-8987ce2c3818b2578b212016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Cortol 40V, Positive-QTOFsplash10-01pc-0392000000-996110fcbde05d8ebfbd2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Cortol 10V, Negative-QTOFsplash10-014i-0009000000-4ee4e5cd610587f4dffc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Cortol 20V, Negative-QTOFsplash10-0ap1-3049000000-8673fac31109d071b1bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Cortol 40V, Negative-QTOFsplash10-0a4u-5098000000-4178c0caf4b916c307492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Cortol 10V, Positive-QTOFsplash10-014i-0009000000-e47b1d7b6bec3d0dacc32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Cortol 20V, Positive-QTOFsplash10-014i-1923000000-0f1e61a5efa16b0e413f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Cortol 40V, Positive-QTOFsplash10-014j-8690000000-4163d4f15643bf736eaa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Cortol 10V, Negative-QTOFsplash10-014i-0009000000-729eb97ff12e5f7bd15b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Cortol 20V, Negative-QTOFsplash10-014r-0009000000-75bbf6662cb76e23a78f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Cortol 40V, Negative-QTOFsplash10-0670-0049000000-e88f1353482306941d802021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
details
UrineDetected and Quantified0.18 +/- 0.15 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.059 +/- 0.045 umol/mmol creatinineAdult (>18 years old)FemaleThyroid cancer details
Associated Disorders and Diseases
Disease References
Thyroid cancer
  1. Kim KM, Jung BH, Lho DS, Chung WY, Paeng KJ, Chung BC: Alteration of urinary profiles of endogenous steroids and polyunsaturated fatty acids in thyroid cancer. Cancer Lett. 2003 Dec 30;202(2):173-9. [PubMed:14643447 ]
Associated OMIM IDsNone
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
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. Homma K, Hasegawa T, Masumoto M, Takeshita E, Watanabe K, Chiba H, Kurosawa T, Takahashi T, Matsuo N: Reference values for urinary steroids in Japanese newborn infants: gas chromatography/mass spectrometry in selected ion monitoring. Endocr J. 2003 Dec;50(6):783-92. [PubMed:14709852 ]
  2. Vrbanac JJ, Sweeley CC, Pinkston JD: Automated metabolic profiling analysis of urinary steroids by a gas chromatography mass spectrometry data system. Biomed Mass Spectrom. 1983 Mar;10(3):155-61. [PubMed:6850067 ]
  3. Shamim W, Yousufuddin M, Bakhai A, Coats AJ, Honour JW: Gender differences in the urinary excretion rates of cortisol and androgen metabolites. Ann Clin Biochem. 2000 Nov;37 ( Pt 6):770-4. [PubMed:11085621 ]
  4. Jung BH, Bai SW, Chung BC: Endogenous urinary steroids in premenopausal women with uterine leiomyomas. Int J Gynaecol Obstet. 2004 Jan;84(1):55-60. [PubMed:14698830 ]
  5. Kim KM, Jung BH, Lho DS, Chung WY, Paeng KJ, Chung BC: Alteration of urinary profiles of endogenous steroids and polyunsaturated fatty acids in thyroid cancer. Cancer Lett. 2003 Dec 30;202(2):173-9. [PubMed:14643447 ]
  6. Swords FM, Carroll PV, Kisalu J, Wood PJ, Taylor NF, Monson JP: The effects of growth hormone deficiency and replacement on glucocorticoid exposure in hypopituitary patients on cortisone acetate and hydrocortisone replacement. Clin Endocrinol (Oxf). 2003 Nov;59(5):613-20. [PubMed:14616886 ]
  7. Heckmann M, Hartmann MF, Kampschulte B, Gack H, Bodeker RH, Gortner L, Wudy SA: Assessing cortisol production in preterm infants: do not dispose of the nappies. Pediatr Res. 2005 Mar;57(3):412-8. Epub 2005 Jan 5. [PubMed:15635046 ]