RefMet Compound Details

MW structure	35362 (View MW Metabolite Database details)
RefMet name	19-Oxoandrost-4-ene-3,17-dione
SMILES	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C=O)[C@@H]1CCC2=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 19:4;O3	View other entries in RefMet with this sum composition
Exact mass	300.172545 (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	C19H24O3	View other entries in RefMet with this formula
InChI	InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,1 9+/m0/s1
InChIKey	XRCFMDPVHKVRDJ-BGJMDTOESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C19 Steroids
Pubchem CID	92854
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 19-Oxoandrost-4-ene-3,17-dione

Rxn ID	KEGG Reaction	Enzyme
R02351	19-Oxoandrost-4-ene-3,17-dione + Oxygen + [Reduced NADPH---hemoprotein reductase] <=> Estrone + Formate + [Oxidized NADPH---hemoprotein reductase] + H2O	19-oxoandrostenedione,NADPH---hemoprotein reductase:oxygen oxidoreductase (aromatizing, formate-forming)
R04759	19-Hydroxyandrost-4-ene-3,17-dione + [Reduced NADPH---hemoprotein reductase] + Oxygen <=> 19-Oxoandrost-4-ene-3,17-dione + [Oxidized NADPH---hemoprotein reductase] + 2 H2O	19-hydroxyandrostenedione,NADPH---hemoprotein reductase:oxygen 19-oxidoreductase

Table of KEGG human pathways containing 19-Oxoandrost-4-ene-3,17-dione

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