CHEBI:138389 - 7,12-dioxolithocholic acid

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ChEBI Name 7,12-dioxolithocholic acid ChEBI ID CHEBI:138389 Definition A bile acid that is lithocholic acid carrying two additional oxo substituents at positions 7 and 12. Stars This entity has been manually annotated by the ChEBI Team. 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 C24H36O5 Net Charge 0 Average Mass 404.541 Monoisotopic Mass 404.25627 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)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1 InChIKey MAFJMPFLJJCSTB-FQBQTYDJSA-N 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 Metabolite of Species Details Bacillus sp. (NCBI:txid1409) See: PubMed Roles Classification Chemical Role(s): Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) Biological Role(s): bacterial metabolite Any prokaryotic metabolite produced during a metabolic reaction in bacteria. View more via ChEBI Ontology ChEBI Ontology Outgoing 7,12-dioxolithocholic acid (CHEBI:138389) has functional parent lithocholic acid (CHEBI:16325) 7,12-dioxolithocholic acid (CHEBI:138389) has role bacterial metabolite (CHEBI:76969) 7,12-dioxolithocholic acid (CHEBI:138389) is a 12-oxo steroid (CHEBI:48070) 7,12-dioxolithocholic acid (CHEBI:138389) is a 3α-hydroxy steroid (CHEBI:36835) 7,12-dioxolithocholic acid (CHEBI:138389) is a 7-oxo steroid (CHEBI:47789) 7,12-dioxolithocholic acid (CHEBI:138389) is a bile acid (CHEBI:3098) 7,12-dioxolithocholic acid (CHEBI:138389) is a monohydroxy-5β-cholanic acid (CHEBI:36260) 7,12-dioxolithocholic acid (CHEBI:138389) is a oxo-5β-cholanic acid (CHEBI:25753) 7,12-dioxolithocholic acid (CHEBI:138389) is conjugate acid of 7,12-dioxolithocholate (CHEBI:137789) Incoming 7,12-dioxolithocholate (CHEBI:137789) is conjugate base of 7,12-dioxolithocholic acid (CHEBI:138389) IUPAC Name 3α-hydroxy-7,12-dioxo-5β-cholan-24-oic acid Synonyms Sources (3α,5β)-3-hydroxy-7,12-dioxocholan-24-oic acid IUPAC 3-Hydroxy-7,12-diketocholanoic acid ChemIDplus 3alpha-Hydroxy-7,12-diketo-5beta-cholanoic acid ChemIDplus 7,12-diketolithocholic acid ChEBI Registry Numbers Types Sources 3226353 Reaxys Registry Number Reaxys 517-33-9 CAS Registry Number ChemIDplus Citations Types Sources 10585964 PubMed citation Europe PMC 11146084 PubMed citation Europe PMC 21546225 PubMed citation Europe PMC Last Modified 06 September 2017