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CHEBI:166742 - Taurolithocholic acid 3-glucuronide

ChEBI IDCHEBI:166742
ChEBI NameTaurolithocholic acid 3-glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H53NO11S
Net Charge0
Average Mass659.839
Monoisotopic Mass659.33393
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]1(C)CC[C@@H](OC1OC(C(=O)O)C(O)C(O)C1O)C2
InChIInChI=1S/C32H53NO11S/c1-17(4-9-24(34)33-14-15-45(40,41)42)21-7-8-22-20-6-5-18-16-19(10-12-31(18,2)23(20)11-13-32(21,22)3)43-30-27(37)25(35)26(36)28(44-30)29(38)39/h17-23,25-28,30,35-37H,4-16H2,1-3H3,(H,33,34)(H,38,39)(H,40,41,42)/t17-,18-,19-,20+,21-,22+,23+,25?,26?,27?,28?,30?,31+,32-/m1/s1
InChIKeyYRKZDONPVFEWNN-HBCPYPPXSA-N
ChEBI Ontology
Outgoing Relation(s)
Taurolithocholic acid 3-glucuronide (CHEBI:166742) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name 
6-[[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-suloethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
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