RefMet Compound Details

MW structure	75082 (View MW Metabolite Database details)
RefMet name	Taurocholenate sulfate
Systematic name	N-(3alpha,7alpha,12alpha-trihydroxy-5beta-chol-22E-en-24-oyl)-taurine 3-sulfate
SMILES	C[C@H](/C=C/C(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)OS (=O)(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	593.232843 (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	C26H43NO10S2	View other entries in RefMet with this formula
InChI	InChI=1S/C26H43NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25 )13-21(24)28/h4,7,15-22,24,28-29H,5-6,8-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/b7-4+/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25 +,26-/m1/s1
InChIKey	XAKPZMCDWJGODD-PEVINSJUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Bile acids
Sub Class	C24 Bile acids
Pubchem CID	145453483
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)