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CHEBI:234530 - tauroursodeoxycholate 3-sulfate(2−)

ChEBI IDCHEBI:234530
ChEBI Nametauroursodeoxycholate 3-sulfate(2−)
Stars
ASCII Nametauroursodeoxycholate 3-sulfate(2-)
SubmitterElisabeth Coudert
DownloadsMolfile
FormulaC26H43NO9S2
Net Charge-2
Average Mass577.762
Monoisotopic Mass577.23902
SMILES[H][C@@]12C[C@H](OS(=O)(=O)[O-])CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCCS(=O)(=O)[O-])[C@]1([H])[C@@H](O)C2
InChIInChI=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(36-38(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)/p-2/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
InChIKeyGLVWZDCWCRWVFM-LBSADWJPSA-L
ChEBI Ontology
Outgoing Relation(s)
tauroursodeoxycholate 3-sulfate(2−) (CHEBI:234530) has functional parent tauroursodeoxycholate (CHEBI:132028)
tauroursodeoxycholate 3-sulfate(2−) (CHEBI:234530) is a cholanic acid conjugate anion (CHEBI:131879)
tauroursodeoxycholate 3-sulfate(2−) (CHEBI:234530) is a steroid sulfate oxoanion (CHEBI:59696)
Synonym  Source
T-UDCA 3-sulfateSUBMITTER
UniProt Name  Source
tauroursodeoxycholate 3-sulfateUniProt
Citations