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CHEBI:9177 - sodium deoxycholate

ChEBI IDCHEBI:9177
ChEBI Namesodium deoxycholate
Stars
Last Modified22 December 2018
DownloadsMolfile
FormulaC24H39O4.Na
Net Charge0
Average Mass414.562
Monoisotopic Mass414.27460
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)[O-])[C@@]1(C)CC[C@@H](O)C2.[Na+]
InChIInChI=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
InChIKeyFHHPUSMSKHSNKW-SMOYURAASA-M
ChEBI Ontology
Outgoing Relation(s)
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  Source
Sodium deoxycholateKEGG COMPOUND
sodium desoxycholateChemIDplus
deoxycholate sodiumChemIDplus
deoxycholic acid sodium saltChemIDplus
desoxycholate sodiumChemIDplus
sodium 7-deoxycholateChemIDplus
Manual XrefsDatabases
C11171KEGG COMPOUND
Registry NumbersSources
Gmelin:1775786Gmelin
Beilstein:3643164Beilstein
CAS:302-95-4KEGG COMPOUND
CAS:302-95-4ChemIDplus