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7,12-dioxolithocholate
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http://purl.obolibrary.org/obo/CHEBI_137789
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.
Term info
Label
7,12-dioxolithocholate
Synonyms
- 3alpha-hydroxy-7,12-dioxo-5beta-cholanate
Subsets
3_STAR
charge
-1
formula
C24H35O5
has obo namespace
chebi_ontology
has related synonym
7,12-dioxo-lithocholate, 7,12-diketolithocholate, (3alpha,5beta)-3-hydroxy-7,12-dioxocholan-24-oate
id
CHEBI:137789
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
mass
403.533
monoisotopicmass
403.24900
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
Term relations
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