RefMet Compound Details

MW structure35473 (View MW Metabolite Database details)
RefMet name21-Deoxycortisol
Systematic name11beta,17alpha-dihydroxypregn-4-ene-3,20-dione
SMILESCC(=O)[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](C[C@]12C)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionST 21:3;O4 View other entries in RefMet with this sum composition
Exact mass346.214410 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC21H30O4View other entries in RefMet with this formula
InChIInChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t
15-,16-,17-,18+,19-,20-,21-/m0/s1
InChIKeyLCZBQMKVFQNSJR-UJPCIWJBSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassSteroids
Sub ClassC21 Steroids
Pubchem CID92827
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 21-Deoxycortisol

Rxn IDKEGG ReactionEnzyme
R02838 21-Deoxycortisol + [Reduced NADPH---hemoprotein reductase] + Oxygen <=> Cortisol + [Oxidized NADPH---hemoprotein reductase] + H2O21-deoxycortisol,NADPH-hemoprotein reductase:oxygen oxidoreductase (21-hydroxylating)
R03329 17alpha-Hydroxyprogesterone + 2 Reduced ferredoxin + Oxygen + 2 H+ <=> 21-Deoxycortisol + 2 Oxidized ferredoxin + H2Osteroid,reduced-adrenal-ferredoxin:oxygen oxidoreductase (11-hydroxylating)
R04852 21-Deoxycortisol + [Oxidized NADPH---hemoprotein reductase] + H2O <=> 11beta-Hydroxyprogesterone + [Reduced NADPH---hemoprotein reductase] + Oxygen11beta-hydroxyprogesterone,NADPH-hemoprotein reductase:oxygen oxidoreductase (17alpha-hydroxylating)

Table of KEGG human pathways containing 21-Deoxycortisol

Pathway IDHuman Pathway# of reactions
hsa00140 Steroid hormone biosynthesis 3
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