CHEBI:172396 - taurochenodeoxycholate 7-sulfate(2−)

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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 taurochenodeoxycholate 7-sulfate(2−)
ChEBI ID CHEBI:172396
ChEBI ASCII Name taurochenodeoxycholate 7-sulfate(2-)
Definition A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of taurochenodeoxycholic acid 7-sulfate; major species at pH 7.3.
Stars This entity has been manually annotated by a third party.
Submitter Nevila Nouspikel
Supplier Information
Download Molfile XML SDF
Formula C26H43NO9S2
Net Charge -2
Average Mass 577.750
Monoisotopic Mass 577.23902
InChI InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)36-38(33,34)35/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/p-2/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKey WTKQKSAFONWCMW-BJLOMENOSA-L
SMILES C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@@]4([C@@H](CCC(NCCS(=O)(=O)[O-])=O)C)[H])[H])C)[H])C
ChEBI Ontology
Outgoing taurochenodeoxycholate 7-sulfate(2−) (CHEBI:172396) has functional parent taurochenodeoxycholate (CHEBI:9407)
taurochenodeoxycholate 7-sulfate(2−) (CHEBI:172396) is a steroid sulfate oxoanion (CHEBI:59696)
Synonym Source
taurochenodeoxycholate 7-sulfate UniProt
Citation Waiting for Citations Type Source
29685090 PubMed citation SUBMITTER