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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-08-06 10:57:16 UTC
Update Date2021-09-14 15:40:01 UTC
HMDB IDHMDB0006754
Secondary Accession Numbers
  • HMDB06754
Metabolite Identification
Common Name11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al
Description11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al is an intermediate in C21-Steroid hormone metabolism. 11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al is converted from Aldosterone via the enzyme 3-oxo-5beta-steroid 4-dehydrogenase (EC:1.3.99.6). It is then converted to 3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al via the enzyme 3-alpha-hydroxysteroid dehydrogenase (EC:1.1.1.50).
Structure
Data?1582752404
Synonyms
ValueSource
11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-alHMDB
Chemical FormulaC21H32O5
Average Molecular Weight364.4758
Monoisotopic Molecular Weight364.224974134
IUPAC Name(1S,2S,5R,7R,10S,11S)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde
Traditional Name(1S,2S,5R,7R,10S,11S)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde
CAS Registry NumberNot Available
SMILES
[H][C@@]12CCC(C(=O)CO)C1(CC(O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C)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-SXWUTGHTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Process

Naturally occurring process

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP10(1.69) g/LALOGPS
logP10(0.89) g/LChemAxon
logS10(-3.3) g/LALOGPS
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
Polarizability40.01 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+187.04431661259
DarkChem[M-H]-185.02231661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TMS,#1C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO[Si](C)(C)C)C3(C=O)CC(O)[C@@H]123305.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TMS,#2C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO)C3(C=O)CC(O[Si](C)(C)C)[C@@H]123225.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TMS,#3C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO)C3(C=O)CC(O)[C@@H]123277.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TMS,#4C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C)C3(C=O)CC(O)[C@@H]123260.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TMS,#5C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=CO)O[Si](C)(C)C)C3(C=O)CC(O)[C@@H]123254.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,#1C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO[Si](C)(C)C)C3(C=O)CC(O)[C@@H]123264.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,#2C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]123233.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,#3C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O)[C@@H]123279.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,#4C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O)[C@@H]123280.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,#5C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO)C3(C=O)CC(O[Si](C)(C)C)[C@@H]123150.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,#6C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]123192.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,#7C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=CO)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]123175.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,#8C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C)C3(C=O)CC(O)[C@@H]123249.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,#9C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=CO)O[Si](C)(C)C)C3(C=O)CC(O)[C@@H]123224.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TMS,#1C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]123190.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TMS,#2C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O)[C@@H]123219.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TMS,#3C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O)[C@@H]123241.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TMS,#4C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]123194.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TMS,#5C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]123220.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TMS,#6C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]123144.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TMS,#7C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=CO)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]123138.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TBDMS,#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)CC12C=O3589.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TBDMS,#2CC(C)(C)[Si](C)(C)OC1CC2(C=O)C(C(=O)CO)CC[C@H]2[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]123462.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TBDMS,#3CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3C(O)CC4(C=O)C(C(=O)CO)CC[C@H]4[C@@H]3CC[C@@H]2C13528.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TBDMS,#4CC(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)CC12C=O3539.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TBDMS,#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)CC12C=O3509.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,#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)CC12C=O3777.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,#2CC(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)CC12C=O3709.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,#3CC(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)CC12C=O3782.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,#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)CC12C=O3766.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,#5CC(C)(C)[Si](C)(C)OC1CC2(C=O)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]123600.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,#6CC(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)CC12C=O3657.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,#7CC(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)CC12C=O3624.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,#8CC(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)CC12C=O3727.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,#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)CC12C=O3694.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TBDMS,#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[Si](C)(C)C(C)(C)C)CC12C=O3858.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TBDMS,#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)CC12C=O3942.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TBDMS,#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)CC12C=O3941.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TBDMS,#4CC(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)CC12C=O3856.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TBDMS,#5CC(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)CC12C=O3883.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TBDMS,#6CC(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)CC12C=O3797.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TBDMS,#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[Si](C)(C)C(C)(C)C)CC12C=O3795.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-0319000000-f5050356c58aebe494352017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al GC-MS (3 TMS) - 70eV, Positivesplash10-014i-1311790000-63fe8c14e0e40b6ac8ba2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11b,21-Dihydroxy-3,20-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 - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 10V, Positive-QTOFsplash10-00mk-0009000000-c1bce2add0ff441b02af2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 20V, Positive-QTOFsplash10-00os-0119000000-8f8e51f57f94947fb1752017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 40V, Positive-QTOFsplash10-00kr-4297000000-9a84b0fc94223a58c7f52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 10V, Negative-QTOFsplash10-03di-0009000000-02d44db33264740a80172017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 20V, Negative-QTOFsplash10-07cb-1009000000-30c142d96cd09c673dba2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 40V, Negative-QTOFsplash10-0a70-8098000000-9cc61ed106a6efa75b0c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 10V, Negative-QTOFsplash10-03di-0009000000-52519b47c0b9c61e5e212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 20V, Negative-QTOFsplash10-0a4i-7019000000-8ef94ca4cdd8f506690f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 40V, Negative-QTOFsplash10-0gyo-3095000000-1b120ad986d2cac3f7e92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 10V, Positive-QTOFsplash10-014i-0009000000-f7fc8ebe93615159c3592021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 20V, Positive-QTOFsplash10-016r-0139000000-8be6637d19ee335f64e92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 40V, Positive-QTOFsplash10-0a7i-7591000000-2e4039d8aa8ab06e6a822021-09-24Wishart 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 IDFDB024901
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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
General function:
Involved in oxidoreductase activity
Specific function:
Efficiently catalyzes the reduction of progesterone, androstenedione, 17-alpha-hydroxyprogesterone and testosterone to 5-beta-reduced metabolites. The bile acid intermediates 7-alpha,12-alpha-dihydroxy-4-cholesten-3-one and 7-alpha-hydroxy-4-cholesten-3-one can also act as substrates.
Gene Name:
AKR1D1
Uniprot ID:
P51857
Molecular weight:
32889.38
Reactions
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al + NADP → Aldosterone + NADPH + Hydrogen Iondetails