CHEBI:9177 - sodium deoxycholate

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ChEBI Name sodium deoxycholate
ChEBI ID CHEBI:9177
Stars This entity has been manually annotated by the ChEBI Team.
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Formulae C24H39NaO4
C24H39O4.Na
Net Charge 0
Average Mass 414.55383
Monoisotopic Mass 414.275
InChI InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1
InChIKey FHHPUSMSKHSNKW-SMOYURAASA-M
SMILES [Na+].[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
ChEBI Ontology
Outgoing sodium deoxycholate (CHEBI:9177) has part deoxycholate (CHEBI:23614)
sodium deoxycholate (CHEBI:9177) is a bile acid salt (CHEBI:36277)
IUPAC Name
sodium 3α,12α-dihydroxy-5β-cholan-24-oate
Synonyms Sources
deoxycholate sodium ChemIDplus
deoxycholic acid sodium salt ChemIDplus
desoxycholate sodium ChemIDplus
sodium 7-deoxycholate ChemIDplus
Sodium deoxycholate KEGG COMPOUND
sodium deoxycholate UniProt
sodium desoxycholate ChemIDplus
Database Link Database
C11171 KEGG COMPOUND
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Registry Numbers Types Sources
1775786 Gmelin Registry Number Gmelin
302-95-4 CAS Registry Number ChemIDplus
3643164 Beilstein Registry Number Beilstein
Last Modified
04 April 2017