RefMet Compound Details

RefMet ID	RM0161247
MW structure	49820 (View MW Metabolite Database details)
RefMet name	Urocortisone
Systematic name	3alpha,17alpha,21-trihydroxy-5beta-pregnane-11,20-dione
SMILES	C[C@]12CC[C@H](C[C@H]1CC[C@H]1[C@@H]3CC[C@](C(=O)CO)([C@@]3(C)CC(=O)[C@H]21)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	364.224975 (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	C21H32O5	View other entries in RefMet with this formula
InChI	InChI=1S/C21H32O5/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/h12-15,18,22-23,26H,3-11H2,1-2 H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1
InChIKey	SYGWGHVTLUBCEM-ZIZPXRJBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Pubchem CID	5866
ChEBI ID	9901
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Urocortisone

Rxn ID	KEGG Reaction	Enzyme
R04829	Tetrahydrocortisone + NAD+ <=> 17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione + NADH + H+	Urocortisone:NAD+ oxidoreductase (B-specific)
R04830	17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione + H+ + NADPH <=> Tetrahydrocortisone + NADP+	Urocortisone:NADP+ oxidoreductase (B-specific)

Table of KEGG human pathways containing Urocortisone

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	2