RefMet Compound Details

MW structure	35343 (View MW Metabolite Database details)
RefMet name	3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
Systematic name	3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
SMILES	Cc1ccc(c(c1CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 19:4;O4	View other entries in RefMet with this sum composition
Exact mass	316.167460 (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	C19H24O4	View other entries in RefMet with this formula
InChI	InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14 -,19-/m0/s1
InChIKey	YUHVBHDSVLKFNI-NJSLBKSFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C19 Steroids
Pubchem CID	440483
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)