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CHEBI:137882 - 7β-hydroxy-3,12-dioxo-5β-cholanate

ChEBI IDCHEBI:137882
ChEBI Name7β-hydroxy-3,12-dioxo-5β-cholanate
Stars
ASCII Name7beta-hydroxy-3,12-dioxo-5beta-cholanate
DefinitionA cholanic acid anion that is the conjugate base of 7beta -hydroxy-3,12-dioxo-5β-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified7 September 2017
Submitternhn
DownloadsMolfile
FormulaC24H35O5
Net Charge-1
Average Mass403.539
Monoisotopic Mass403.24900
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@@H](O)C2
InChIInChI=1S/C24H36O5/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/h13-14,16-19,22,26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,19+,22+,23+,24-/m1/s1
InChIKeyLOGQGKJLNOCUQM-XDFFKFLRSA-M
ChEBI Ontology
Outgoing Relation(s)
7β-hydroxy-3,12-dioxo-5β-cholanate (CHEBI:137882) is a cholanic acid anion (CHEBI:131878)
7β-hydroxy-3,12-dioxo-5β-cholanate (CHEBI:137882) is conjugate base of 7β-hydroxy-3,12-dioxo-5β-cholanic acid (CHEBI:138399)
Incoming Relation(s)
7β-hydroxy-3,12-dioxo-5β-cholanic acid (CHEBI:138399) is conjugate acid of 7β-hydroxy-3,12-dioxo-5β-cholanate (CHEBI:137882)
IUPAC Name 
7beta -hydroxy-3,12-dioxo-5beta -cholan-24-oate
Synonym  Source
(5β,7β)-7-hydroxy-3,12-dioxocholan-24-oateIUPAC
UniProt Name  Source
7beta -hydroxy-3,12-dioxo-5beta -cholan-24-oateUniProt
Citations