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CHEBI:26711 - sodium cholate

ChEBI IDCHEBI:26711
ChEBI Namesodium cholate
Stars
Last Modified25 March 2011
DownloadsMolfile
FormulaC24H39O5.Na
Net Charge0
Average Mass430.561
Monoisotopic Mass430.26952
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)[O-])[C@]1([H])[C@H](O)C2.[Na+]
InChIInChI=1S/C24H40O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1
InChIKeyNRHMKIHPTBHXPF-TUJRSCDTSA-M
ChEBI Ontology
Outgoing Relation(s)
sodium cholate (CHEBI:26711) is a cholate salt (CHEBI:23169)
sodium cholate (CHEBI:26711) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
sodium 3α,7α,12α-trihydroxy-5β-cholan-24-oate
Synonyms  Source
sodium cholateChemIDplus
cholic acid, monosodium saltChemIDplus
Registry NumbersSources
Beilstein:4289807Beilstein
CAS:361-09-1ChemIDplus