Marvin 07140615122D 42 45 0 0 1 0 999 V2000 -1.7029 0.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 -0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 -1.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 -1.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 -0.1960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2739 1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 -0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 0.2165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2739 -0.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -0.1960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4405 0.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 0.2165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1550 1.0415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1550 1.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -0.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 2.1214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9396 1.2964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6541 1.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 -1.0210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4405 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 -1.0210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9884 -1.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 3.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 2.1214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5119 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2264 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5284 3.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3534 1.8194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9409 2.5339 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.6554 2.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 -1.4335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5607 -0.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 -0.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8463 -1.0210 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -4.2588 -1.7355 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 END > CHEBI:17864 > taurolithocholic acid sulfate > The steroid sulfate of taurolithocholic acid. > 3 > CHEBI:1716; CHEBI:15200; CHEBI:26858; CHEBI:9412 > TLC-S; Taurolithocholic acid 3-sulfate; Taurolithocholate sulfate; Taurolithocholate 3-sulfate; Slct-3-sulfate; 3alpha-Sulfatolithocholyltaurine; (3alpha-sulfato-5beta-cholan-24-oyl)-2'-aminoethanesulfonate > 2-[(24-oxo-3alpha-sulfooxy-5beta-cholan-24-yl)amino]ethanesulfonic acid > C26H45NO8S2 > 563.76944 > 563.25866 > 0 > [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)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 > HSNPMXROZIQAQD-GBURMNQMSA-N > 9174999 > 15324-65-9 > 9174999 > 15324-65-9 > C03642 > LMST05020003 > 24177139; 8437507; 871063; 894140 $$$$