RefMet Compound Details

MW structure	73626 (View MW Metabolite Database details)
RefMet name	5alpha-Pregnan-3beta,20alpha-diol disulfate
Systematic name	5alpha-pregnan-3beta,20alpha-diol disulfate
SMILES	C[C@H](C1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O)OS(=O)(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	480.185164 (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	C21H36O8S2	View other entries in RefMet with this formula
InChI	InChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H 2,1-3H3,(H,22,23,24)(H,25,26,27)/t13-,14+,15-,16+,17?,18+,19+,20+,21-/m1/s1
InChIKey	LSQGWMYMIHQKSA-VMWJTCBOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Pubchem CID	118703093
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)