Ketcher 07111716302D 1 1.00000 0.00000 0 44 48 0 1 0 999 V2000 -13.6469 3.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5105 2.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6469 1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9194 1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7831 2.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9194 4.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0558 4.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2435 3.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6572 3.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7831 3.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9194 3.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9194 2.4964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0558 2.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0558 3.9924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1920 3.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1920 4.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1920 5.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1920 2.4964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5161 5.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3798 6.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1073 6.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2435 5.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2435 4.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3798 5.2979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5105 1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3742 1.4991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0558 1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7831 1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7831 1.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6525 6.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6525 7.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7888 5.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9546 5.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 6.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8176 6.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 7.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9494 8.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8155 7.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6787 7.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 7.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 7.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 6.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 5.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 4.8643 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 28 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 28 3 1 0 0 0 28 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 30 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 28 29 1 1 0 0 30 32 1 0 0 0 30 31 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 40 1 0 0 0 40 36 1 0 0 0 36 38 1 0 0 0 38 35 1 0 0 0 34 43 1 1 0 0 36 37 1 1 0 0 38 39 1 6 0 0 40 41 1 6 0 0 43 42 1 0 0 0 43 44 2 0 0 0 35 32 1 1 0 0 M CHG 1 42 -1 M END > CHEBI:136902 > lithocholic acid 24-O-(beta-D-glucuronide)(1-) > A steroid glucuronide anion that is the conjugate base of lithocholic acid 24-O-(β-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. > 3 > lithocholoyl-24-O-(beta-D-glucuronate); LCA-24G(1-); 1-O-[(3alpha,5beta)-3-hydroxy-24-oxocholan-24-yl]-beta-D-glucopyranuronate > 1-O-(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)-beta-D-glucopyranuronate > C30H47O9 > 551.690 > 551.32256 > -1 > C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C > InChI=1S/C30H48O9/c1-15(4-9-22(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-7-8-20-18-6-5-16-14-17(31)10-12-29(16,2)21(18)11-13-30(19,20)3/h15-21,23-26,28,31,33-35H,4-14H2,1-3H3,(H,36,37)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 > YRGNGOBHHWKRFH-VYACWCJYSA-M > 23756265 $$$$