CHEBI:166739 - Taurocholenate sulfate

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Taurocholenate sulfate
ChEBI ID CHEBI:166739
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H43NO10S2
Net Charge 0
Average Mass 593.750
Monoisotopic Mass 593.23284
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
SMILES S(O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/C(=O)NCCS(O)(=O)=O)[H])([C@@H](O)C3)C)[H])([C@H](O)C2)[H])[H])(CC1)C)[H])(O)(=O)=O
ChEBI Ontology
Outgoing Taurocholenate sulfate (CHEBI:166739) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name
2-[[(E,4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-sulooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoyl]amino]ethanesulonic acid