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CHEBI:137881 - 3,7,12-trioxo-5β-cholan-24-oate

ChEBI IDCHEBI:137881
ChEBI Name3,7,12-trioxo-5β-cholan-24-oate
Stars
ASCII Name3,7,12-trioxo-5beta-cholan-24-oate
DefinitionA cholanic acid anion that is the conjugate base of 3,7,12-trioxo-5β-cholanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified7 September 2017
Submitternhn
DownloadsMolfile
FormulaC24H33O5
Net Charge-1
Average Mass401.523
Monoisotopic Mass401.23335
SMILES[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)[O-])[C@]1([H])C(=O)C2
InChIInChI=1S/C24H34O5/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/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
InChIKeyOHXPGWPVLFPUSM-KLRNGDHRSA-M
ChEBI Ontology
Outgoing Relation(s)
3,7,12-trioxo-5β-cholan-24-oate (CHEBI:137881) is a cholanic acid anion (CHEBI:131878)
3,7,12-trioxo-5β-cholan-24-oate (CHEBI:137881) is conjugate base of 3,7,12-trioxo-5β-cholanic acid (CHEBI:31459)
Incoming Relation(s)
3,7,12-trioxo-5β-cholanic acid (CHEBI:31459) is conjugate acid of 3,7,12-trioxo-5β-cholan-24-oate (CHEBI:137881)
IUPAC Name 
3,7,12-trioxo-5β-cholan-24-oate
Synonym  Source
(5β)-3,7,12-trioxocholan-24-oateIUPAC
UniProt Name  Source
dehydrocholateUniProt
Citations