RefMet Compound Details

MW structure	75081 (View MW Metabolite Database details)
RefMet name	Glycocholenate sulfate
Systematic name	N-(3alpha,7alpha,12alpha-trihydroxy-5beta-chol-22E-en-24-oyl)-glycine 3-sulfate
SMILES	C[C@H](/C=C/C(=O)NCC(=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	543.250206 (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	C26H41NO9S	View other entries in RefMet with this formula
InChI	InChI=1S/C26H41NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(2 4)28/h4,7,14-21,24,28-29H,5-6,8-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/b7-4+/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
InChIKey	OTUHTIDAACSDJD-DHPKYIKISA-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	145453482
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)