RefMet Compound Details

MW structure	36963 (View MW Metabolite Database details)
RefMet name	3beta,16alpha-Dihydroxyandrostenone sulfate
Alternative name	3b,16a-Dihydroxyandrostenone sulfate
Systematic name	3b,16a-Dihydroxy-5-androsten-17-one 3-sulfate
SMILES	C[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H](C2=O)O)OS(=O)(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 19:2;O3;S	View other entries in RefMet with this sum composition
Exact mass	384.160663 (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	C19H28O6S	View other entries in RefMet with this formula
InChI	InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H, 22,23,24)/t12-,13+,14-,15-,16+,18-,19-/m0/s1
InChIKey	ALBNSVAJDFJRKQ-DNKQKWOHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C19 Steroids
Pubchem CID	20848951
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)