CHEBI:139135 - 6,7-diketolithocholic acid

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ChEBI Name 6,7-diketolithocholic acid
ChEBI ID CHEBI:139135
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C24H36O5
Net Charge 0
Average Mass 404.541
Monoisotopic Mass 404.25627
InChI InChI=1S/C24H36O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20,25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,23-,24-/m1/s1
InChIKey FRIRHJVKXFYECW-ZTERCDMUSA-N
SMILES [C@]12(C)[C@](CC[C@@]1([C@@H](CCC(=O)O)C)[H])([H])[C@]3([C@]([H])(CC2)[C@@]4([C@@](C[C@@H](CC4)O)(C(C3=O)=O)[H])C)[H]
ChEBI Ontology
Outgoing 6,7-diketolithocholic acid (CHEBI:139135) is a oxo-5β-cholanic acid (CHEBI:25753)
Manual Xref Database
21403088 ChemSpider
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Last Modified
22 November 2017