RefMet Compound Details

MW structure	35388 (View MW Metabolite Database details)
RefMet name	Cortisol
Systematic name	11beta,17,21-trihydroxypregn-4-ene-3,20-dione
SMILES	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](C(=O)CO)([C@@]3(C)C[C@@H]([C@H]21)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 21:3;O5	View other entries in RefMet with this sum composition
Exact mass	362.209325 (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	C21H30O5	View other entries in RefMet with this formula
InChI	InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-1 1H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey	JYGXADMDTFJGBT-VWUMJDOOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Pubchem CID	5754
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Cortisol

Rxn ID	KEGG Reaction	Enzyme
R02834	Cortisol + NAD+ <=> Cortisone + NADH + H+	Cortisol:NAD+ 11-oxidoreductase
R02840	Cortisol + H+ + NADH <=> 11beta,17alpha,21-Trihydroxypregnenolone + NAD+	Cortisol delta5-delat4-isomerase
R02838	21-Deoxycortisol + [Reduced NADPH---hemoprotein reductase] + Oxygen <=> Cortisol + [Oxidized NADPH---hemoprotein reductase] + H2O	21-deoxycortisol,NADPH-hemoprotein reductase:oxygen oxidoreductase (21-hydroxylating)
R02841	11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione + NADP+ <=> Cortisol + NADPH + H+	11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione:NADP+ delta4-oxidoreductase
R02836	Cortisol + NADP+ <=> Cortisone + NADPH + H+	Cortisol:NADP+ 11-oxidoreductase
R02843	11-Deoxycortisol + 2 Reduced ferredoxin + Oxygen + 2 H+ <=> Cortisol + 2 Oxidized ferredoxin + H2O	steroid,reduced ferredoxin:oxygen oxidoreductase (11-hydroxylating)

Table of KEGG human pathways containing Cortisol

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	6