CHEBI:137789 - 7,12-dioxolithocholate

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ChEBI Name 7,12-dioxolithocholate ChEBI ID CHEBI:137789 Definition A 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. Stars This entity has been manually annotated by the ChEBI Team. Submitter Nevila Nouspikel Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C24H35O5 Net Charge -1 Average Mass 403.533 Monoisotopic Mass 403.24900 InChI InChI=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 InChIKey MAFJMPFLJJCSTB-FQBQTYDJSA-M SMILES C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)=O)[H])C ChEBI Ontology Outgoing 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 7,12-dioxolithocholic acid (CHEBI:138389) is conjugate acid of 7,12-dioxolithocholate (CHEBI:137789) IUPAC Name 3α-hydroxy-7,12-dioxo-5β-cholanate Synonyms Sources (3α,5β)-3-hydroxy-7,12-dioxocholan-24-oate IUPAC 7,12-diketolithocholate ChEBI 7,12-dioxo-lithocholate UniProt Citation Type Source 22198717 PubMed citation SUBMITTER Last Modified 06 September 2017