Marvin 03030910022D 40 43 0 0 0 0 999 V2000 -2.1246 -7.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8445 -7.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8553 -8.3830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1463 -8.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -8.4017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4156 -7.5767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6958 -7.1736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7175 -8.8235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0024 -8.4204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0132 -7.5955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0348 -5.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 -6.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 -7.1923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7438 -6.3674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5317 -6.1227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5142 -7.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 -6.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 -8.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 -9.6485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -8.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -7.9986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -9.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 -6.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -6.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 -5.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 -8.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 -5.2977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2461 -4.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9606 -5.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 -4.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3896 -5.2977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 -4.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 -4.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8185 -5.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6435 -5.2977 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6435 -4.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6435 -6.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4685 -5.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 -4.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 -5.7102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 12 7 1 0 0 0 0 7 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 3 18 1 6 0 0 0 8 19 1 6 0 0 0 9 20 1 6 0 0 0 7 21 1 6 0 0 0 5 22 1 1 0 0 0 10 23 1 1 0 0 0 6 24 1 1 0 0 0 14 25 1 1 0 0 0 13 26 1 6 0 0 0 15 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 27 39 1 6 0 0 0 15 40 1 6 0 0 0 M END > CHEBI:52022 > taurohyocholic acid > 3 > Taurohyocholate; N-(3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine > 2-[(3alpha,6alpha,7alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid > C26H45NO7S > 515.70300 > 515.29167 > 0 > [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O > InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1 > XSOLDPYUICCHJX-QZEPYOAJSA-N > C15516 $$$$