RefMet Compound Details

MW structure	35341 (View MW Metabolite Database details)
RefMet name	Etiocholanolone
Systematic name	3alpha-hydroxy-5beta-androstan-17-one
SMILES	C[C@]12CC[C@H](C[C@H]1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 19:1;O2	View other entries in RefMet with this sum composition
Exact mass	290.224580 (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	C19H30O2	View other entries in RefMet with this formula
InChI	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+, 18+,19+/m1/s1
InChIKey	QGXBDMJGAMFCBF-BNSUEQOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C19 Steroids
Pubchem CID	5880
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Etiocholanolone

Rxn ID	KEGG Reaction	Enzyme
R04309	Etiocholanolone + NAD+ <=> 5beta-Androstane-3,17-dione + NADH + H+	3alpha-Hydroxy-5beta-androstan-17-one:NAD+ oxidoreductase (B-specific)
R04310	Etiocholanolone + NADP+ <=> 5beta-Androstane-3,17-dione + NADPH + H+	3alpha-Hydroxy-5beta-androstan-17-one:NADP+ oxidoreductase (B-specific)
R04352	Etiocholanolone + UDP-glucuronate <=> Etiocholan-3alpha-ol-17-one 3-glucuronide + UDP	UDPglucuronate beta-D-glucuronosyltransferase(acceptor-unspecific)

Table of KEGG human pathways containing Etiocholanolone

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