3-Hydroxy-7,12-diketocholanoic acid

cas: 517-33-9 — see every product listed under this CAS number, including other names

3-Hydroxy-7,12-diketocholanoic acid (CAS 517-33-9) is a chemical reagent available from Chemat. Available pack sizes: on request. Offered by: Chemat Brand.

brandChemat Brand
catalog numberRM-U190437
cas517-33-9
sizeon request
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Structural formula: {0} (CAS {1})

7,12-dioxolithocholic acid is a bile acid that is lithocholic acid carrying two additional oxo substituents at positions 7 and 12. It has a role as a bacterial metabolite. It is an oxo-5beta-cholanic acid, a bile acid, a monohydroxy-5beta-cholanic acid, a 3alpha-hydroxy steroid, a 7-oxo steroid and a 12-oxo steroid. It is functionally related to a lithocholic acid. It is a conjugate acid of a 7,12-dioxolithocholate.

Source: ChEBI

Identity
Molecular formulaC24H36O5
Molecular weight404.5 g/mol
IUPAC name(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
InChIKeyMAFJMPFLJJCSTB-FQBQTYDJSA-N
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C

Computed by PubChem (NCBI)

Synonyms: 3-Hydroxy-7,12-diketocholanoic acid, Reductodehydrocholic acid, 3alpha-Hydroxy-7,12-diketo-5beta-cholanoic acid, 3 alpha-hydroxy-7,12-diketo-5 beta-cholanoic acid, 7,12-Diketolithocholic acid, 7,12-Dioxolithocholic acid, 3alpha-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid, 7,12-Diketo-LCA, 3alpha-OH-7,12-diketo-CA, orb2283247
Isomers (same molecular formula)
[(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate C24H36O5
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-methylbutanoate C24H36O5
methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate C24H36O5
[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate C24H36O5
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate C24H36O5
(4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid C24H36O5
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate C24H36O5
(4R)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid C24H36O5
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate C24H36O5
(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid C24H36O5
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(trideuteriomethyl)butanoate C24H36O5
[2-[(5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate C24H36O5

Also listed as

Cholic Acid Impurity 18 (3-alpha-Hydroxy-7,12-diketo-5-beta-cholan-24-oic acid) Chemat Brand CAS 517-33-9
3-Hydroxy-7,12-diketocholanoic Acid, >95% (HPLC) TRC CAS 517-33-9
Reductodehydrocholic acid, 98%, 98% Chemat CAS 517-33-9
7,12-Diketolithocholic acid, 99.93% MedChemExpress CAS 517-33-9
7,12-Diketolithocholic acid, 98% Fluorochem CAS 517-33-9