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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-08-06 11:12:18 UTC
Update Date2022-03-07 02:49:33 UTC
HMDB IDHMDB0006755
Secondary Accession Numbers
  • HMDB06755
Metabolite Identification
Common Name3a,21-Dihydroxy-5b-pregnane-11,20-dione
Description3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione is an intermediate in C21-Steroid hormone metabolism. 3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione is converted from Tetrahydrocorticosterone via the enzyme 11beta-hydroxysteroid dehydrogenase (EC 1.1.1.146). It is then converted to 3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one via the enzyme 3alpha(or 20beta)-hydroxysteroid dehydrogenase (EC 1.1.1.53).
Structure
Data?1582752404
Synonyms
ValueSource
3alpha,21-Dihydroxy-5beta-pregnane-11,20-dioneHMDB
5beta-Pregnane-3alpha,21-diol-11,20-dioneHMDB
Chemical FormulaC21H32O4
Average Molecular Weight348.4764
Monoisotopic Molecular Weight348.230059512
IUPAC Name(1S,2S,5R,7R,10S,11S,15S)-5-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one
Traditional Name(1S,2S,5R,7R,10S,11S,15S)-5-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one
CAS Registry Number566-03-0
SMILES
[H][C@@]12CCC(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C
InChI Identifier
InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13-,14+,15+,16?,19-,20+,21+/m1/s1
InChI KeyXWYBFXIUISNTQG-XPYNSANSSA-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
  • 20-oxosteroid
  • Pregnane-skeleton
  • 3-hydroxysteroid
  • 11-oxosteroid
  • Oxosteroid
  • 3-alpha-hydroxysteroid
  • Cyclic alcohol
  • Alpha-hydroxy ketone
  • Ketone
  • Secondary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Primary alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
  • C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030199 )
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 Solubility0.064 g/LALOGPS
logP2.56ALOGPS
logP2.25ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)13.86ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity95.28 m³·mol⁻¹ChemAxon
Polarizability39.15 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]+184.45531661259
DarkChem[M-H]-182.15631661259
DeepCCS[M-2H]-219.19630932474
DeepCCS[M+Na]+193.51530932474
AllCCS[M+H]+186.832859911
AllCCS[M+H-H2O]+184.232859911
AllCCS[M+NH4]+189.232859911
AllCCS[M+Na]+189.932859911
AllCCS[M-H]-190.432859911
AllCCS[M+Na-2H]-190.932859911
AllCCS[M+HCOO]-191.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3a,21-Dihydroxy-5b-pregnane-11,20-dione[H][C@@]12CCC(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C2424.1Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione[H][C@@]12CCC(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C3017.2Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione[H][C@@]12CCC(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C3206.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TMS,isomer #1C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=O)CO[Si](C)(C)C3219.0Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TMS,isomer #2C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=O)CO3191.4Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TMS,isomer #3C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C3162.2Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TMS,isomer #4C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=O)CO3060.2Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TMS,isomer #5C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C3169.4Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TMS,isomer #6C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO)CC[C@@H]123048.6Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,isomer #1C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=O)CO[Si](C)(C)C3174.6Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,isomer #10C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C2999.6Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,isomer #11C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(=C(CO)O[Si](C)(C)C)CC[C@@H]122995.6Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,isomer #12C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C2943.3Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,isomer #13C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C2967.3Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,isomer #2C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=O)CO[Si](C)(C)C3022.8Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,isomer #3C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3195.2Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,isomer #4C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO[Si](C)(C)C)CC[C@@H]123012.4Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,isomer #5C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3193.7Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,isomer #6C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=O)CO3031.0Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,isomer #7C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C3151.3Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,isomer #8C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO)CC[C@@H]122983.7Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,isomer #9C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C3130.3Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #1C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=O)CO[Si](C)(C)C3003.6Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #1C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=O)CO[Si](C)(C)C3077.7Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #1C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=O)CO[Si](C)(C)C3450.5Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #10C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C2939.0Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #10C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C3025.5Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #10C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C3508.8Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #11C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(=C(CO)O[Si](C)(C)C)CC[C@@H]122965.5Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #11C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(=C(CO)O[Si](C)(C)C)CC[C@@H]123033.6Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #11C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(=C(CO)O[Si](C)(C)C)CC[C@@H]123562.2Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #12C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C2941.1Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #12C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C2985.2Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #12C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C3564.1Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #2C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3145.0Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #2C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3124.6Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #2C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3447.0Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #3C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO[Si](C)(C)C)CC[C@@H]122975.7Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #3C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO[Si](C)(C)C)CC[C@@H]123022.5Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #3C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO[Si](C)(C)C)CC[C@@H]123508.1Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #4C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3154.8Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #4C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3027.2Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #4C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3439.7Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #5C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C2982.3Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #5C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3107.2Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #5C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3500.1Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #6C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C2976.7Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #6C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3035.6Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #6C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3497.3Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #7C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]122984.3Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #7C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]123037.8Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #7C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]123569.5Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #8C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C2992.1Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #8C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C2968.1Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #8C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3556.4Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #9C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C2998.3Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #9C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C3095.7Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TMS,isomer #9C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C3491.5Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TMS,isomer #1C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C2977.5Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TMS,isomer #1C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3168.6Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TMS,isomer #1C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3386.4Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TMS,isomer #2C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C2971.2Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TMS,isomer #2C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3075.7Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TMS,isomer #2C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3406.4Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TMS,isomer #3C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]122960.8Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TMS,isomer #3C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]123104.3Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TMS,isomer #3C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]123439.9Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TMS,isomer #4C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C2976.3Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TMS,isomer #4C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3021.7Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TMS,isomer #4C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3456.2Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C3499.2Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C[C@]4(C)C(C(=O)CO)CC[C@H]4[C@@H]3CC[C@@H]2C13434.2Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C3440.5Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]2CCC(C(=O)CO)[C@@]2(C)C13305.4Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=CO)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C3413.5Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C[C@]2(C)C(C(=O)CO)CC[C@H]2[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]123280.4Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)C1CC[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]3C(=O)C[C@]12C3679.1Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C3472.8Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=C[C@]2(C)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]123468.3Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=CO)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C3407.3Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=CO)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3425.1Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C3687.6Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C3499.7Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C3662.7Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3475.1Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)[C@@H]2CCC(C(=O)CO)[C@@]2(C)C13497.8Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(CO)=C1CC[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]3C(=O)C[C@]12C3643.9Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=C[C@]2(C)C(C(=O)CO)CC[C@H]2[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]123424.6Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=CO)C1CC[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]3C(=O)C[C@]12C3611.7Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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]3C(=O)C[C@]12C3870.6Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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]3C(=O)C[C@]12C3755.3Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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]3C(=O)C[C@]12C3730.0Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=CO)C1CC[C@H]2[C@@H]3CC[C@@H]4C[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@]12C3621.4Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=CO)C1CC[C@H]2[C@@H]3CC[C@@H]4C[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@]12C3673.9Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=CO)C1CC[C@H]2[C@@H]3CC[C@@H]4C[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@]12C3761.3Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=C[C@]2(C)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]123600.3Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=C[C@]2(C)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]123490.1Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=C[C@]2(C)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]123786.5Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=CO)C1CC[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]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3598.0Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=CO)C1CC[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]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3476.7Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=CO)C1CC[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]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3784.4Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[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@]12C3696.1Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[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@]12C3764.3Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[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@]12C3737.7Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[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]3C(=O)C[C@]12C3868.2Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[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]3C(=O)C[C@]12C3654.9Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[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]3C(=O)C[C@]12C3703.1Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(=O)C1CC[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]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3637.7Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(=O)C1CC[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]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3523.2Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(=O)C1CC[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]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3750.0Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C3657.9Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C3771.7Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C3772.5Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3633.7Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3534.4Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3801.2Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C3615.7Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C3677.3Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C3765.8Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3646.1Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3479.5Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3795.0Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[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@]12C3686.6Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[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@]12C3726.1Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[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@]12C3759.4Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[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@]12C3842.2Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[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@]12C3953.7Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[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@]12C3698.6Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3792.0Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3692.6Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3705.6Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[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@]12C3836.0Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[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@]12C3855.6Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[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@]12C3686.5Standard polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[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]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3830.1Semi standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[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]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3657.8Standard non polar33892256
3a,21-Dihydroxy-5b-pregnane-11,20-dione,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[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]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C3700.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gbi-1659000000-d6ee4b8ffd9d3279a7972017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione GC-MS (2 TMS) - 70eV, Positivesplash10-004i-1546900000-70b347d6200e4b28a36f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 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 - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 10V, Positive-QTOFsplash10-001j-0019000000-523219bfbad06cd0c2692017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 20V, Positive-QTOFsplash10-01qa-0149000000-6757bdd43ed99db2275b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 40V, Positive-QTOFsplash10-05fs-4193000000-f57704e37c1e7b7af64c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 10V, Negative-QTOFsplash10-0002-0009000000-4fc0c91330f741f36c932017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 20V, Negative-QTOFsplash10-00mk-1039000000-1fc49c3cd7bc3ee2d17a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 40V, Negative-QTOFsplash10-0abi-4093000000-e75b649ebaa0fab9b66b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 10V, Negative-QTOFsplash10-002b-0009000000-1e70a00f7d48eb363ae52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 20V, Negative-QTOFsplash10-00kb-0029000000-bf7a15c369bb9b829c412021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 40V, Negative-QTOFsplash10-00kb-1196000000-48db5959e2974fae3f752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 10V, Positive-QTOFsplash10-000t-0009000000-6c24133e55d3a62dc7902021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 20V, Positive-QTOFsplash10-03ea-1669000000-2f3cbbb2b029b2e028f22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 40V, Positive-QTOFsplash10-00r7-9870000000-936570017e921a3b25472021-09-23Wishart 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 IDFDB024059
KNApSAcK IDNot Available
Chemspider ID24850110
KEGG Compound IDC05478
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44263347
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 ReferencesNot Available

Enzymes

General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the transformation of the potent androgen dihydrotestosterone (DHT) into the less active form, 5-alpha-androstan-3-alpha,17-beta-diol (3-alpha-diol). Also has some 20-alpha-hydroxysteroid dehydrogenase activity. The biotransformation of the pesticide chlordecone (kepone) to its corresponding alcohol leads to increased biliary excretion of the pesticide and concomitant reduction of its neurotoxicity since bile is the major excretory route.
Gene Name:
AKR1C4
Uniprot ID:
P17516
Molecular weight:
37094.57
Reactions
3a,21-Dihydroxy-5b-pregnane-11,20-dione + NAD → 21-Hydroxy-5b-pregnane-3,11,20-trione + NADH + Hydrogen Iondetails
3a,21-Dihydroxy-5b-pregnane-11,20-dione + NADP → 21-Hydroxy-5b-pregnane-3,11,20-trione + NADPH + Hydrogen Iondetails
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the conversion of cortisol to the inactive metabolite cortisone. Modulates intracellular glucocorticoid levels, thus protecting the nonselective mineralocorticoid receptor from occupation by glucocorticoids.
Gene Name:
HSD11B2
Uniprot ID:
P80365
Molecular weight:
44126.06
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone. Catalyzes reversibly the conversion of 7-ketocholesterol to 7-beta-hydroxycholesterol. In intact cells, the reaction runs only in one direction, from 7-ketocholesterol to 7-beta-hydroxycholesterol (By similarity).
Gene Name:
HSD11B1
Uniprot ID:
P28845
Molecular weight:
32400.665
Reactions
Tetrahydrocorticosterone + NADP → 3a,21-Dihydroxy-5b-pregnane-11,20-dione + NADPH + Hydrogen Iondetails