RefMet Compound Details

MW structure	35473 (View MW Metabolite Database details)
RefMet name	21-Deoxycortisol
Systematic name	11beta,17alpha-dihydroxypregn-4-ene-3,20-dione
SMILES	CC(=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 Composition	ST 21:3;O4	View other entries in RefMet with this sum composition
Exact mass	346.214410 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C21H30O4	View other entries in RefMet with this formula
InChI	InChI=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
InChIKey	LCZBQMKVFQNSJR-UJPCIWJBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Pubchem CID	92827
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 21-Deoxycortisol

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

Table of KEGG human pathways containing 21-Deoxycortisol

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	3