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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-08-06 10:49:45 UTC
Update Date2022-03-07 02:49:33 UTC
HMDB IDHMDB0006753
Secondary Accession Numbers
  • HMDB06753
Metabolite Identification
Common Name3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al
Description3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al, also known as not available, 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. 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1582752403
Synonyms
ValueSource
3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-alHMDB
Chemical FormulaC21H32O5
Average Molecular Weight364.4758
Monoisotopic Molecular Weight364.224974134
IUPAC Name(5R)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde
Traditional Name(5R)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC12CC[C@@H](O)CC1CCC1C3CCC(C(=O)CO)C3(CC(O)C21)C=O
InChI Identifier
InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-17,19,22,24-25H,2-10H2,1H3/t12?,13-,14?,15?,16?,17?,19?,20?,21?/m1/s1
InChI KeyYWTDWORQGPLRLL-NDCWLUSSSA-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
  • 18-oxosteroid
  • 3-hydroxysteroid
  • 3-alpha-hydroxysteroid
  • Oxosteroid
  • 11-hydroxysteroid
  • Cyclic alcohol
  • Alpha-hydroxy ketone
  • Ketone
  • Secondary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aldehyde
  • Primary 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 Solubility0.17 g/LALOGPS
logP1.69ALOGPS
logP0.89ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)13.82ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity96.99 m³·mol⁻¹ChemAxon
Polarizability40.45 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]+184.55131661259
DarkChem[M-H]-179.91731661259
DeepCCS[M-2H]-221.40930932474
DeepCCS[M+Na]+196.76230932474
AllCCS[M+H]+190.432859911
AllCCS[M+H-H2O]+187.932859911
AllCCS[M+NH4]+192.732859911
AllCCS[M+Na]+193.432859911
AllCCS[M-H]-192.532859911
AllCCS[M+Na-2H]-192.932859911
AllCCS[M+HCOO]-193.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-alCC12CC[C@@H](O)CC1CCC1C3CCC(C(=O)CO)C3(CC(O)C21)C=O2548.4Standard polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-alCC12CC[C@@H](O)CC1CCC1C3CCC(C(=O)CO)C3(CC(O)C21)C=O3015.8Standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-alCC12CC[C@@H](O)CC1CCC1C3CCC(C(=O)CO)C3(CC(O)C21)C=O3246.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TMS,isomer #1CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC123387.9Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TMS,isomer #2CC12CC[C@@H](O)CC1CCC1C2C(O)CC2(C=O)C(C(=O)CO[Si](C)(C)C)CCC123399.9Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TMS,isomer #3CC12CC[C@@H](O)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=O)CO)CCC123393.3Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TMS,isomer #4CC12CC[C@@H](O)CC1CCC1C3CCC(=C(CO)O[Si](C)(C)C)C3(C=O)CC(O)C123315.1Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TMS,isomer #5CC12CC[C@@H](O)CC1CCC1C2C(O)CC2(C=O)C(C(=CO)O[Si](C)(C)C)CCC123335.4Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #1CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=O)CO)CCC123327.1Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #2CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O)CC2(C=O)C(C(=O)CO[Si](C)(C)C)CCC123388.8Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #3CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C3CCC(=C(CO)O[Si](C)(C)C)C3(C=O)CC(O)C123293.3Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #4CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O)CC2(C=O)C(C(=CO)O[Si](C)(C)C)CCC123325.3Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #5CC12CC[C@@H](O)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=O)CO[Si](C)(C)C)CCC123368.4Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #6CC12CC[C@@H](O)CC1CCC1C3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O)C123311.3Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #7CC12CC[C@@H](O)CC1CCC1C2C(O)CC2(C=O)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC123378.8Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #8CC12CC[C@@H](O)CC1CCC1C3CCC(=C(CO)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)C123262.4Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #9CC12CC[C@@H](O)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=CO)O[Si](C)(C)C)CCC123285.8Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TMS,isomer #1CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=O)CO[Si](C)(C)C)CCC123286.0Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TMS,isomer #2CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C3CCC(=C(CO)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)C123191.4Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TMS,isomer #3CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=CO)O[Si](C)(C)C)CCC123195.0Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TMS,isomer #4CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O)C123244.6Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TMS,isomer #5CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O)CC2(C=O)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC123312.7Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TMS,isomer #6CC12CC[C@@H](O)CC1CCC1C3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)C123241.4Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TMS,isomer #7CC12CC[C@@H](O)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC123270.9Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TMS,isomer #1CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)C123176.9Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TMS,isomer #1CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)C123222.1Standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TMS,isomer #1CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)C123621.5Standard polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TMS,isomer #2CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC123212.1Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TMS,isomer #2CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC123183.3Standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TMS,isomer #2CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC123655.6Standard polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TBDMS,isomer #1CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC123627.3Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TBDMS,isomer #2CC12CC[C@@H](O)CC1CCC1C2C(O)CC2(C=O)C(C(=O)CO[Si](C)(C)C(C)(C)C)CCC123670.4Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TBDMS,isomer #3CC12CC[C@@H](O)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=O)CO)CCC123637.9Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TBDMS,isomer #4CC12CC[C@@H](O)CC1CCC1C3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O)C123591.9Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TBDMS,isomer #5CC12CC[C@@H](O)CC1CCC1C2C(O)CC2(C=O)C(C(=CO)O[Si](C)(C)C(C)(C)C)CCC123579.2Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #1CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=O)CO)CCC123788.9Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #2CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O)CC2(C=O)C(C(=O)CO[Si](C)(C)C(C)(C)C)CCC123878.5Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #3CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O)C123760.1Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #4CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O)CC2(C=O)C(C(=CO)O[Si](C)(C)C(C)(C)C)CCC123811.6Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #5CC12CC[C@@H](O)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=O)CO[Si](C)(C)C(C)(C)C)CCC123844.9Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #6CC12CC[C@@H](O)CC1CCC1C3CCC(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O)C123801.3Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #7CC12CC[C@@H](O)CC1CCC1C2C(O)CC2(C=O)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC123865.8Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #8CC12CC[C@@H](O)CC1CCC1C3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O[Si](C)(C)C(C)(C)C)C123728.3Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #9CC12CC[C@@H](O)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=CO)O[Si](C)(C)C(C)(C)C)CCC123752.5Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TBDMS,isomer #1CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=O)CO[Si](C)(C)C(C)(C)C)CCC123955.0Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TBDMS,isomer #2CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O[Si](C)(C)C(C)(C)C)C123855.9Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TBDMS,isomer #3CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=CO)O[Si](C)(C)C(C)(C)C)CCC123895.1Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TBDMS,isomer #4CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C3CCC(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O)C123943.0Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TBDMS,isomer #5CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O)CC2(C=O)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC124021.5Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TBDMS,isomer #6CC12CC[C@@H](O)CC1CCC1C3CCC(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O[Si](C)(C)C(C)(C)C)C123910.2Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TBDMS,isomer #7CC12CC[C@@H](O)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC123962.9Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TBDMS,isomer #1CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C3CCC(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O[Si](C)(C)C(C)(C)C)C124039.5Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TBDMS,isomer #1CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C3CCC(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O[Si](C)(C)C(C)(C)C)C124014.7Standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TBDMS,isomer #1CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C3CCC(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O[Si](C)(C)C(C)(C)C)C123861.4Standard polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TBDMS,isomer #2CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC124122.8Semi standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TBDMS,isomer #2CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC123962.6Standard non polar33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TBDMS,isomer #2CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC123878.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al GC-MS (Non-derivatized) - 70eV, Positivesplash10-001s-0319000000-cbab8674e6351e8fa0422017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al GC-MS (3 TMS) - 70eV, Positivesplash10-014i-1010390000-69f51640095eeadde81c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 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,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 10V, Positive-QTOFsplash10-00mk-0009000000-c1bce2add0ff441b02af2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 20V, Positive-QTOFsplash10-00os-0119000000-8f8e51f57f94947fb1752017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 40V, Positive-QTOFsplash10-00kr-4297000000-c65747d417176b5c039a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 10V, Negative-QTOFsplash10-03di-0009000000-02d44db33264740a80172017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 20V, Negative-QTOFsplash10-07cb-1009000000-30c142d96cd09c673dba2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 40V, Negative-QTOFsplash10-0a70-7098000000-8bcc5760748cc6a69e422017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 10V, Positive-QTOFsplash10-014j-0009000000-8aa991da4308c913a58a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 20V, Positive-QTOFsplash10-014i-0019000000-0a114e28eed8d64ca1702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 40V, Positive-QTOFsplash10-0a4l-9632000000-180377320cc9ca9eff3c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 10V, Negative-QTOFsplash10-03di-0009000000-a1a10f1bf996d8bb218b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 20V, Negative-QTOFsplash10-0a4i-8029000000-0ff6b9f8429157a98e862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 40V, Negative-QTOFsplash10-06u6-4059000000-8732aabd6ff373484e612021-09-24Wishart 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 IDFDB024057
KNApSAcK IDNot Available
Chemspider ID389571
KEGG Compound IDC05474
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440695
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,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al + NAD → 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al + NADH + Hydrogen Iondetails
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al + NADP → 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al + NADPH + Hydrogen Iondetails