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CHEBI:133678 - glycodeoxycholic acid 3-sulfate

ChEBI IDCHEBI:133678
ChEBI Nameglycodeoxycholic acid 3-sulfate
Stars
DefinitionA bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group.
Last Modified7 October 2016
SubmitterSteve
DownloadsMolfile
FormulaC26H43NO8S
Net Charge0
Average Mass529.696
Monoisotopic Mass529.27094
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)NCC(=O)O)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C2
InChIInChI=1S/C26H43NO8S/c1-15(4-9-23(29)27-14-24(30)31)19-7-8-20-18-6-5-16-12-17(35-36(32,33)34)10-11-25(16,2)21(18)13-22(28)26(19,20)3/h15-22,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
InChIKeyQJZCNFGUZPMYAX-BUXLTGKBSA-N
ChEBI Ontology
Outgoing Relation(s)
glycodeoxycholic acid 3-sulfate (CHEBI:133678) has functional parent glycodeoxycholic acid (CHEBI:27471)
glycodeoxycholic acid 3-sulfate (CHEBI:133678) is a 12α-hydroxy steroid (CHEBI:36846)
glycodeoxycholic acid 3-sulfate (CHEBI:133678) is a bile acid glycine conjugate (CHEBI:36255)
glycodeoxycholic acid 3-sulfate (CHEBI:133678) is a steroid sulfate (CHEBI:16158)
IUPAC Name 
N-[12α-hydroxy-24-oxo-3α-(sulfooxy)-5β-cholan-24-yl]glycine
Synonyms  Source
glycodeoxycholic acid sulfateChEBI
sulfoglycodeoxycholic acidChEBI
N-[(3α,5β,12α)-12-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycineIUPAC
Registry NumbersSources
Reaxys:6252858Reaxys