CHEBI:133678 - glycodeoxycholic acid 3-sulfate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name glycodeoxycholic acid 3-sulfate
ChEBI ID CHEBI:133678
Definition A bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C26H43NO8S
Net Charge 0
Average Mass 529.689
Monoisotopic Mass 529.27094
InChI InChI=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
InChIKey QJZCNFGUZPMYAX-BUXLTGKBSA-N
SMILES C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(O)(=O)=O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C
ChEBI Ontology
Outgoing 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 Sources
glycodeoxycholic acid sulfate ChEBI
N-[(3α,5β,12α)-12-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine IUPAC
sulfoglycodeoxycholic acid ChEBI
Registry Number Type Source
6252858 Reaxys Registry Number Reaxys
Last Modified
07 October 2016