Marvin 12071014352D 42 45 0 0 0 0 999 V2000 8.6829 -3.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9685 -3.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6829 -5.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1119 -5.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3973 -3.8853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1119 -2.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8262 -2.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3253 -3.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8103 -3.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3973 -3.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1119 -3.4728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1119 -4.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8262 -3.8853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8262 -3.0603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5407 -3.4728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5407 -2.6478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5407 -1.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5407 -4.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7542 -1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0398 -1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6108 -1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3253 -1.5679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3253 -2.3929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0398 -1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9685 -4.7103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8262 -4.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3973 -4.7103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3973 -5.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4687 -1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4687 -0.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1831 -1.5679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8975 -1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6120 -1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9140 -0.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7390 -1.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3265 -1.1554 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.0410 -0.7429 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2540 -5.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8251 -4.2978 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9520 -3.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5395 -4.7103 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1270 -5.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 16 23 1 0 0 0 0 16 7 1 0 0 0 0 13 15 1 0 0 0 0 15 8 1 0 0 0 0 11 6 1 0 0 0 0 5 11 1 0 0 0 0 11 13 1 0 0 0 0 13 26 1 0 0 0 0 27 5 1 0 0 0 0 5 10 1 1 0 0 0 5 1 1 0 0 0 0 23 9 1 0 0 0 0 6 7 1 0 0 0 0 9 8 1 0 0 0 0 4 26 1 0 0 0 0 27 3 1 0 0 0 0 27 4 1 0 0 0 0 2 1 1 0 0 0 0 25 3 1 0 0 0 0 25 2 1 0 0 0 0 11 12 1 6 0 0 0 13 14 1 1 0 0 0 15 18 1 6 0 0 0 16 17 1 1 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 22 20 1 0 0 0 0 23 22 1 0 0 0 0 22 21 1 6 0 0 0 23 24 1 6 0 0 0 25 38 1 6 0 0 0 27 28 1 1 0 0 0 29 31 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 36 1 0 0 0 0 36 34 2 0 0 0 0 36 35 2 0 0 0 0 36 37 1 0 0 0 0 38 41 1 0 0 0 0 41 39 1 0 0 0 0 41 40 2 0 0 0 0 41 42 2 0 0 0 0 M CHG 2 37 -1 39 -1 M END > CHEBI:58301 > taurolithocholic acid sulfate(2-) > A steroid sulfate oxoanion arising from deprotonation of both sulfo groups of taurolithocholic acid sulfate; major species at pH 7.3. > 3 > taurolithocholic acid sulfate dianion; taurolithocholate 3-sulfate > 2-[(24-oxo-3alpha-sulfonatooxy-5beta-cholan-24-yl)amino]ethanesulfonate > C26H43NO8S2 > 561.75200 > 561.24411 > -2 > [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS([O-])(=O)=O > InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 > HSNPMXROZIQAQD-GBURMNQMSA-L > 11068969 > 17108237 $$$$