Ketcher 09061714242D 1 1.00000 0.00000 0 34 37 0 1 0 999 V2000 7.9782 -6.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1070 -6.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9782 -8.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7205 -8.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8495 -6.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7205 -5.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5918 -4.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4197 -6.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0110 -5.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8495 -5.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7205 -6.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7205 -7.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5918 -6.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5918 -5.8123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4630 -6.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4630 -5.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4630 -4.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4630 -7.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1620 -3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2908 -3.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6283 -3.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4197 -3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4197 -4.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2908 -4.4956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1070 -7.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2358 -8.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5918 -7.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4630 -8.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8495 -7.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8495 -8.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0331 -3.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0331 -2.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9043 -3.9926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5918 -3.9443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 16 23 1 0 0 0 16 7 1 0 0 0 13 15 1 0 0 0 15 8 1 0 0 0 11 6 1 0 0 0 5 11 1 0 0 0 11 13 1 0 0 0 13 27 1 0 0 0 29 5 1 0 0 0 5 10 1 1 0 0 5 1 1 0 0 0 23 9 1 0 0 0 6 7 1 0 0 0 9 8 1 0 0 0 4 27 1 0 0 0 29 3 1 0 0 0 29 4 1 0 0 0 2 1 1 0 0 0 25 3 1 0 0 0 25 2 1 0 0 0 11 12 1 6 0 0 13 14 1 1 0 0 15 18 1 6 0 0 16 17 1 1 0 0 19 20 1 0 0 0 19 31 1 0 0 0 22 20 1 0 0 0 23 22 1 0 0 0 22 21 1 6 0 0 23 24 1 6 0 0 25 26 1 6 0 0 27 28 2 0 0 0 29 30 1 1 0 0 31 33 1 0 0 0 31 32 2 0 0 0 7 34 2 0 0 0 M END > CHEBI:138389 > 7,12-dioxolithocholic acid > A bile acid that is lithocholic acid carrying two additional oxo substituents at positions 7 and 12. > 3 > 7,12-diketolithocholic acid; 3alpha-Hydroxy-7,12-diketo-5beta-cholanoic acid; 3-Hydroxy-7,12-diketocholanoic acid; (3alpha,5beta)-3-hydroxy-7,12-dioxocholan-24-oic acid > 3alpha-hydroxy-7,12-dioxo-5beta-cholan-24-oic acid > C24H36O5 > 404.541 > 404.25627 > 0 > 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 > 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 > MAFJMPFLJJCSTB-FQBQTYDJSA-N > 517-33-9 > 3226353 > 517-33-9 > 10585964; 11146084; 21546225 $$$$