EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:137789 - 7,12-dioxolithocholate

ChEBI IDCHEBI:137789
ChEBI Name7,12-dioxolithocholate
Stars
DefinitionA cholanic acid anion that is the conjugate base of 7,12-dioxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified6 September 2017
Submitternhn
DownloadsMolfile
FormulaC24H35O5
Net Charge-1
Average Mass403.539
Monoisotopic Mass403.24900
SMILES[H][C@]12CC(=O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)[O-])[C@@]4(C)C(=O)C[C@]3([H])[C@@]1(C)CC[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/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1
InChIKeyMAFJMPFLJJCSTB-FQBQTYDJSA-M
ChEBI Ontology
Outgoing Relation(s)
7,12-dioxolithocholate (CHEBI:137789) is a cholanic acid anion (CHEBI:131878)
7,12-dioxolithocholate (CHEBI:137789) is conjugate base of 7,12-dioxolithocholic acid (CHEBI:138389)
Incoming Relation(s)
7,12-dioxolithocholic acid (CHEBI:138389) is conjugate acid of 7,12-dioxolithocholate (CHEBI:137789)
IUPAC Name 
3alpha -hydroxy-7,12-dioxo-5beta -cholanate
Synonyms  Source
7,12-diketolithocholateChEBI
(3alpha ,5beta )-3-hydroxy-7,12-dioxocholan-24-oateIUPAC
UniProt Name  Source
7,12-dioxo-lithocholateUniProt
Citations