RefMet Compound Details

RefMet IDRM0138918
MW structure36969 (View MW Metabolite Database details)
RefMet nameTaurochenodeoxycholic acid 3-sulfate
Systematic nameN-(3alpha-sulfooxy-7alpha-hydroxy-5beta-cholan-24-oyl)-taurine
SMILESC[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[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 mass563.258663 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC26H45NO8S2View other entries in RefMet with this formula
InChIInChI=1S/C26H45NO8S2/c1-16(4-7-23(29)27-12-13-36(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(37(33,34)35)14-17(25)15-22(
24)28/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKeyGLVWZDCWCRWVFM-BJLOMENOSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC24 Bile acids
Pubchem CID52931550
ChEBI ID166737
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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