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CHEBI:233167 - taurodeoxycholic acid 3-sulfate

ChEBI IDCHEBI:233167
ChEBI Nametaurodeoxycholic acid 3-sulfate
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Submittermwilliams
DownloadsMolfile
FormulaC26H45NO9S2
Net Charge0
Average Mass579.778
Monoisotopic Mass579.25357
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[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](OS(=O)(=O)O)C2
InChIInChI=1S/C26H45NO9S2/c1-16(4-9-24(29)27-12-13-37(30,31)32)20-7-8-21-19-6-5-17-14-18(36-38(33,34)35)10-11-25(17,2)22(19)15-23(28)26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
InChIKeyUCVGCHGIKFWAGH-VAYUFCLWSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
taurodeoxycholic acid 3-sulfate (CHEBI:233167) is a bile acid (CHEBI:3098)
Incoming Relation(s)
3α-sulfotaurodeoxycholate(2−) (CHEBI:195625) is conjugate base of taurodeoxycholic acid 3-sulfate (CHEBI:233167)