Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-11-30 15:51:13 UTC
Update Date2022-03-07 02:51:29 UTC
HMDB IDHMDB0013221
Secondary Accession Numbers
  • HMDB13221
Metabolite Identification
Common NameBeta-Cortolone
DescriptionBeta-Cortolone, also known as b-cortolone, 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-cortolone is considered to be a steroid. Based on a literature review a significant number of articles have been published on Beta-Cortolone.
Structure
Data?1582753101
Synonyms
ValueSource
b-CortoloneGenerator
Β-cortoloneGenerator
b-CortolonHMDB
beta-CortolonHMDB
Chemical FormulaC21H34O5
Average Molecular Weight366.4917
Monoisotopic Molecular Weight366.240624198
IUPAC Name(2S,5S,14S,15S)-14-(1,2-dihydroxyethyl)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one
Traditional Name(2S,5S,14S,15S)-14-(1,2-dihydroxyethyl)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one
CAS Registry NumberNot Available
SMILES
C[C@]12CC(=O)C3C(CCC4C[C@@H](O)CC[C@]34C)C1CC[C@@]2(O)C(O)CO
InChI Identifier
InChI=1S/C21H34O5/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/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12?,13-,14?,15?,17?,18?,19-,20-,21+/m0/s1
InChI KeyJXCOSKURGJMQSG-YDGYSZIMSA-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
  • 21-hydroxysteroid
  • Progestogin-skeleton
  • Pregnane-skeleton
  • 17-hydroxysteroid
  • 3-alpha-hydroxysteroid
  • Oxosteroid
  • 11-oxosteroid
  • 3-hydroxysteroid
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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 Solubility0.72 g/LALOGPS
logP1.26ALOGPS
logP0.88ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)12.99ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity97.44 m³·mol⁻¹ChemAxon
Polarizability41.24 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]+187.02731661259
DarkChem[M-H]-182.3131661259
DeepCCS[M-2H]-224.91730932474
DeepCCS[M+Na]+200.27430932474
AllCCS[M+H]+191.632859911
AllCCS[M+H-H2O]+189.132859911
AllCCS[M+NH4]+193.932859911
AllCCS[M+Na]+194.632859911
AllCCS[M-H]-193.232859911
AllCCS[M+Na-2H]-193.832859911
AllCCS[M+HCOO]-194.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Beta-CortoloneC[C@]12CC(=O)C3C(CCC4C[C@@H](O)CC[C@]34C)C1CC[C@@]2(O)C(O)CO2488.5Standard polar33892256
Beta-CortoloneC[C@]12CC(=O)C3C(CCC4C[C@@H](O)CC[C@]34C)C1CC[C@@]2(O)C(O)CO3057.5Standard non polar33892256
Beta-CortoloneC[C@]12CC(=O)C3C(CCC4C[C@@H](O)CC[C@]34C)C1CC[C@@]2(O)C(O)CO3351.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Beta-Cortolone,1TMS,isomer #1C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O)C(O)CO3353.6Semi standard non polar33892256
Beta-Cortolone,1TMS,isomer #2C[C@]12CC[C@H](O)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO3339.1Semi standard non polar33892256
Beta-Cortolone,1TMS,isomer #3C[C@]12CC[C@H](O)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O)C(CO)O[Si](C)(C)C3323.2Semi standard non polar33892256
Beta-Cortolone,1TMS,isomer #4C[C@]12CC[C@H](O)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O)C(O)CO[Si](C)(C)C3338.2Semi standard non polar33892256
Beta-Cortolone,1TMS,isomer #5C[C@]12CC[C@H](O)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O)C(O)CO3290.7Semi standard non polar33892256
Beta-Cortolone,1TMS,isomer #6C[C@]12CC[C@H](O)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O)C(O)CO3321.5Semi standard non polar33892256
Beta-Cortolone,2TMS,isomer #1C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO3311.0Semi standard non polar33892256
Beta-Cortolone,2TMS,isomer #10C[C@]12CC[C@H](O)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O)C(CO[Si](C)(C)C)O[Si](C)(C)C3296.1Semi standard non polar33892256
Beta-Cortolone,2TMS,isomer #11C[C@]12CC[C@H](O)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O)C(CO)O[Si](C)(C)C3237.5Semi standard non polar33892256
Beta-Cortolone,2TMS,isomer #12C[C@]12CC[C@H](O)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O)C(CO)O[Si](C)(C)C3245.6Semi standard non polar33892256
Beta-Cortolone,2TMS,isomer #13C[C@]12CC[C@H](O)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O)C(O)CO[Si](C)(C)C3250.0Semi standard non polar33892256
Beta-Cortolone,2TMS,isomer #14C[C@]12CC[C@H](O)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O)C(O)CO[Si](C)(C)C3292.3Semi standard non polar33892256
Beta-Cortolone,2TMS,isomer #2C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O)C(CO)O[Si](C)(C)C3301.5Semi standard non polar33892256
Beta-Cortolone,2TMS,isomer #3C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O)C(O)CO[Si](C)(C)C3327.4Semi standard non polar33892256
Beta-Cortolone,2TMS,isomer #4C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O)C(O)CO3294.1Semi standard non polar33892256
Beta-Cortolone,2TMS,isomer #5C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O)C(O)CO3348.2Semi standard non polar33892256
Beta-Cortolone,2TMS,isomer #6C[C@]12CC[C@H](O)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3311.4Semi standard non polar33892256
Beta-Cortolone,2TMS,isomer #7C[C@]12CC[C@H](O)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO[Si](C)(C)C3349.8Semi standard non polar33892256
Beta-Cortolone,2TMS,isomer #8C[C@]12CC[C@H](O)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO3229.2Semi standard non polar33892256
Beta-Cortolone,2TMS,isomer #9C[C@]12CC[C@H](O)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO3259.9Semi standard non polar33892256
Beta-Cortolone,3TMS,isomer #1C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3255.9Semi standard non polar33892256
Beta-Cortolone,3TMS,isomer #10C[C@]12CC[C@H](O)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C3285.7Semi standard non polar33892256
Beta-Cortolone,3TMS,isomer #11C[C@]12CC[C@H](O)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3242.8Semi standard non polar33892256
Beta-Cortolone,3TMS,isomer #12C[C@]12CC[C@H](O)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3220.7Semi standard non polar33892256
Beta-Cortolone,3TMS,isomer #13C[C@]12CC[C@H](O)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO[Si](C)(C)C3260.8Semi standard non polar33892256
Beta-Cortolone,3TMS,isomer #14C[C@]12CC[C@H](O)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO[Si](C)(C)C3240.0Semi standard non polar33892256
Beta-Cortolone,3TMS,isomer #15C[C@]12CC[C@H](O)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O)C(CO[Si](C)(C)C)O[Si](C)(C)C3239.3Semi standard non polar33892256
Beta-Cortolone,3TMS,isomer #16C[C@]12CC[C@H](O)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O)C(CO[Si](C)(C)C)O[Si](C)(C)C3212.9Semi standard non polar33892256
Beta-Cortolone,3TMS,isomer #2C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO[Si](C)(C)C3286.5Semi standard non polar33892256
Beta-Cortolone,3TMS,isomer #3C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO3213.3Semi standard non polar33892256
Beta-Cortolone,3TMS,isomer #4C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO3196.7Semi standard non polar33892256
Beta-Cortolone,3TMS,isomer #5C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O)C(CO[Si](C)(C)C)O[Si](C)(C)C3239.1Semi standard non polar33892256
Beta-Cortolone,3TMS,isomer #6C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O)C(CO)O[Si](C)(C)C3234.8Semi standard non polar33892256
Beta-Cortolone,3TMS,isomer #7C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O)C(CO)O[Si](C)(C)C3223.2Semi standard non polar33892256
Beta-Cortolone,3TMS,isomer #8C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O)C(O)CO[Si](C)(C)C3218.3Semi standard non polar33892256
Beta-Cortolone,3TMS,isomer #9C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O)C(O)CO[Si](C)(C)C3226.2Semi standard non polar33892256
Beta-Cortolone,4TMS,isomer #1C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C3271.7Semi standard non polar33892256
Beta-Cortolone,4TMS,isomer #2C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3248.7Semi standard non polar33892256
Beta-Cortolone,4TMS,isomer #3C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3190.7Semi standard non polar33892256
Beta-Cortolone,4TMS,isomer #4C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO[Si](C)(C)C3239.0Semi standard non polar33892256
Beta-Cortolone,4TMS,isomer #5C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO[Si](C)(C)C3185.5Semi standard non polar33892256
Beta-Cortolone,4TMS,isomer #6C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O)C(CO[Si](C)(C)C)O[Si](C)(C)C3228.8Semi standard non polar33892256
Beta-Cortolone,4TMS,isomer #7C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O)C(CO[Si](C)(C)C)O[Si](C)(C)C3186.6Semi standard non polar33892256
Beta-Cortolone,4TMS,isomer #8C[C@]12CC[C@H](O)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C3273.6Semi standard non polar33892256
Beta-Cortolone,4TMS,isomer #9C[C@]12CC[C@H](O)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C3238.7Semi standard non polar33892256
Beta-Cortolone,5TMS,isomer #1C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C3253.0Semi standard non polar33892256
Beta-Cortolone,5TMS,isomer #1C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C3199.2Standard non polar33892256
Beta-Cortolone,5TMS,isomer #1C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C3322.0Standard polar33892256
Beta-Cortolone,5TMS,isomer #2C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C3181.4Semi standard non polar33892256
Beta-Cortolone,5TMS,isomer #2C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C3109.4Standard non polar33892256
Beta-Cortolone,5TMS,isomer #2C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C3375.8Standard polar33892256
Beta-Cortolone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(CCC3C2C(=O)C[C@@]2(C)C3CC[C@@]2(O)C(O)CO)C13582.9Semi standard non polar33892256
Beta-Cortolone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@]1(C(O)CO)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C3582.8Semi standard non polar33892256
Beta-Cortolone,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CO)[C@]1(O)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C3572.0Semi standard non polar33892256
Beta-Cortolone,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C3592.0Semi standard non polar33892256
Beta-Cortolone,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=C2C(CCC3C[C@@H](O)CC[C@]23C)C2CC[C@@](O)(C(O)CO)[C@@]2(C)C13571.2Semi standard non polar33892256
Beta-Cortolone,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)C(CC[C@@]2(O)C(O)CO)C2CCC3C[C@@H](O)CC[C@]3(C)C123569.6Semi standard non polar33892256
Beta-Cortolone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(CCC3C2C(=O)C[C@@]2(C)C3CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)CO)C13763.6Semi standard non polar33892256
Beta-Cortolone,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C3793.4Semi standard non polar33892256
Beta-Cortolone,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=C2C(CCC3C[C@@H](O)CC[C@]23C)C2CC[C@@](O)(C(CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C13719.4Semi standard non polar33892256
Beta-Cortolone,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)C(CC[C@@]2(O)C(CO)O[Si](C)(C)C(C)(C)C)C2CCC3C[C@@H](O)CC[C@]3(C)C123730.2Semi standard non polar33892256
Beta-Cortolone,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3727.2Semi standard non polar33892256
Beta-Cortolone,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3754.0Semi standard non polar33892256
Beta-Cortolone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CO)[C@]1(O)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(=O)C[C@@]21C3763.2Semi standard non polar33892256
Beta-Cortolone,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(=O)C[C@@]21C3791.1Semi standard non polar33892256
Beta-Cortolone,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C2C(CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)C2CC[C@@](O)(C(O)CO)[C@@]2(C)C13772.5Semi standard non polar33892256
Beta-Cortolone,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)C(CC[C@@]2(O)C(O)CO)C2CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C123791.0Semi standard non polar33892256
Beta-Cortolone,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(CO)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C3786.5Semi standard non polar33892256
Beta-Cortolone,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C3819.5Semi standard non polar33892256
Beta-Cortolone,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=C2C(CCC3C[C@@H](O)CC[C@]23C)C2CC[C@@](O[Si](C)(C)C(C)(C)C)(C(O)CO)[C@@]2(C)C13716.9Semi standard non polar33892256
Beta-Cortolone,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)C(CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)CO)C2CCC3C[C@@H](O)CC[C@]3(C)C123737.5Semi standard non polar33892256
Beta-Cortolone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CO)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(=O)C[C@@]21C3958.5Semi standard non polar33892256
Beta-Cortolone,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C3995.2Semi standard non polar33892256
Beta-Cortolone,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=C2C(CCC3C[C@@H](O)CC[C@]23C)C2CC[C@@](O[Si](C)(C)C(C)(C)C)(C(CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C13922.5Semi standard non polar33892256
Beta-Cortolone,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)C(CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C2CCC3C[C@@H](O)CC[C@]3(C)C123908.0Semi standard non polar33892256
Beta-Cortolone,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3929.0Semi standard non polar33892256
Beta-Cortolone,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3907.1Semi standard non polar33892256
Beta-Cortolone,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3907.1Semi standard non polar33892256
Beta-Cortolone,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3881.4Semi standard non polar33892256
Beta-Cortolone,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(=O)C[C@@]21C3979.5Semi standard non polar33892256
Beta-Cortolone,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C2C(CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)C2CC[C@@](O[Si](C)(C)C(C)(C)C)(C(O)CO)[C@@]2(C)C13877.6Semi standard non polar33892256
Beta-Cortolone,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)C(CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)CO)C2CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C123867.7Semi standard non polar33892256
Beta-Cortolone,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(=O)C[C@@]21C3955.9Semi standard non polar33892256
Beta-Cortolone,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C2C(CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)C2CC[C@@](O)(C(CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C13898.5Semi standard non polar33892256
Beta-Cortolone,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)C(CC[C@@]2(O)C(CO)O[Si](C)(C)C(C)(C)C)C2CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C123876.2Semi standard non polar33892256
Beta-Cortolone,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3874.3Semi standard non polar33892256
Beta-Cortolone,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3898.6Semi standard non polar33892256
Beta-Cortolone,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(=O)C[C@@]21C4170.5Semi standard non polar33892256
Beta-Cortolone,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C2C(CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)C2CC[C@@](O[Si](C)(C)C(C)(C)C)(C(CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C14118.4Semi standard non polar33892256
Beta-Cortolone,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)C(CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C2CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C124071.1Semi standard non polar33892256
Beta-Cortolone,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C4116.9Semi standard non polar33892256
Beta-Cortolone,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C4057.7Semi standard non polar33892256
Beta-Cortolone,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C4082.3Semi standard non polar33892256
Beta-Cortolone,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C4055.4Semi standard non polar33892256
Beta-Cortolone,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C4164.6Semi standard non polar33892256
Beta-Cortolone,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C4125.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Beta-Cortolone GC-MS (Non-derivatized) - 70eV, Positivesplash10-000j-3319000000-6b5e48f8bb53262c0eeb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Beta-Cortolone GC-MS (4 TMS) - 70eV, Positivesplash10-007c-1201369000-bfaa0ae943b9f25d4fa82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Beta-Cortolone 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-Cortolone 10V, Positive-QTOFsplash10-00kb-0019000000-f338acb0356b395fbc1d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Cortolone 20V, Positive-QTOFsplash10-001j-0029000000-c3d9ad1ca4a8bc06f5912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Cortolone 40V, Positive-QTOFsplash10-01p9-2292000000-6cdd9709e13f06d2d4832017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Cortolone 10V, Negative-QTOFsplash10-014i-0009000000-be24020ae223e6cc92f62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Cortolone 20V, Negative-QTOFsplash10-05n1-3039000000-fb84883ad0b5ea2a110a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Cortolone 40V, Negative-QTOFsplash10-0a73-5097000000-4e9fe9cdf89f19c8e4df2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Cortolone 10V, Positive-QTOFsplash10-014j-0009000000-3879481f5ed30a4edab22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Cortolone 20V, Positive-QTOFsplash10-02t9-0935000000-751280d4c26ccb738f352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Cortolone 40V, Positive-QTOFsplash10-02ta-3930000000-29af961e90f03b4362322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Cortolone 10V, Negative-QTOFsplash10-0159-0009000000-9a6b75c6f9a5cf6135982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Cortolone 20V, Negative-QTOFsplash10-066r-3019000000-c269b42e710315b3549a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Cortolone 40V, Negative-QTOFsplash10-00p0-1089000000-de0210ced82db489df782021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID214529
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound245259
PDB IDNot Available
ChEBI IDNot Available
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. Cho HJ, Kim JD, Lee WY, Chung BC, Choi MH: Quantitative metabolic profiling of 21 endogenous corticosteroids in urine by liquid chromatography-triple quadrupole-mass spectrometry. Anal Chim Acta. 2009 Jan 19;632(1):101-8. doi: 10.1016/j.aca.2008.10.059. Epub 2008 Nov 5. [PubMed:19100888 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.