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CHEBI:178198 - etiocholan-3α-ol-17-one 3-O-(3-sulfo-β-D-glucuronide)(2−)

ChEBI IDCHEBI:178198
ChEBI Nameetiocholan-3α-ol-17-one 3-O-(3-sulfo-β-D-glucuronide)(2−)
Stars
ASCII Nameetiocholan-3alpha-ol-17-one 3-O-(3-sulfo-beta-D-glucuronide)(2-)
DefinitionA steroid glucuronide anion that is the conjugate base of etiocholan-3α-ol-17-one 3-O-(3-sulfo-β-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3.
Submitternhn
DownloadsMolfile
FormulaC25H36O11S
Net Charge-2
Average Mass544.619
Monoisotopic Mass544.19893
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C(=O)CC[C@@]34[H])[C@@]1(C)CC[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1O)C2
InChIInChI=1S/C25H38O11S/c1-24-9-7-13(34-23-19(28)20(36-37(31,32)33)18(27)21(35-23)22(29)30)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-28H,3-11H2,1-2H3,(H,29,30)(H,31,32,33)/p-2/t12-,13-,14+,15+,16+,18+,19-,20+,21+,23-,24+,25+/m1/s1
InChIKeyDQNZSFSAXYWEPI-OCDJPEPRSA-L
ChEBI Ontology
Outgoing Relation(s)
etiocholan-3α-ol-17-one 3-O-(3-sulfo-β-D-glucuronide)(2−) (CHEBI:178198) is a steroid glucosiduronic acid anion (CHEBI:136637)
UniProt Name  Source
3α-hydroxyetiocholan-17-one 3-O-(3-sulfo-β-D-glucuronate)UniProt
Citations