RefMet Compound Details

RefMet ID	RM0135768
MW structure	35390 (View MW Metabolite Database details)
RefMet name	11-Deoxycortisol
Systematic name	17,21-dihydroxypregn-4-ene-3,20-dione
SMILES	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C(=O)CO)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/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/ t15-,16+,17+,19+,20+,21+/m1/s1
InChIKey	WHBHBVVOGNECLV-OBQKJFGGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Pubchem CID	440707
ChEBI ID	28324
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 11-Deoxycortisol

Rxn ID	KEGG Reaction	Enzyme
R02843	11-Deoxycortisol + 2 Reduced ferredoxin + Oxygen + 2 H+ <=> Cortisol + 2 Oxidized ferredoxin + H2O	steroid,reduced ferredoxin:oxygen oxidoreductase (11-hydroxylating)
R03326	17alpha-Hydroxyprogesterone + [Reduced NADPH---hemoprotein reductase] + Oxygen <=> 11-Deoxycortisol + [Oxidized NADPH---hemoprotein reductase] + H2O	17alpha-hydroxyprogesterone,NADPH-hemoprotein reductase:oxygen oxidoreductase (21-hydroxylating)
R04849	11-Deoxycortisol + H+ + NADH <=> 17alpha,21-Dihydroxypregnenolone + NAD+	11-Deoxycortisol delta5-delat4-isomerase

Table of KEGG human pathways containing 11-Deoxycortisol

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