9929677 CDK 0802211708 32 35 0 0 0 0 0 0 0 0999 V2000 7.9506 -2.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.8304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8070 3.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.7781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -1.2781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.2219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -0.7781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.2849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 0.5267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -2.3265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.3196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8750 -1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 1.4772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2945 -0.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.3337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1642 1.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -1.6233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 0.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 24 2 1 6 0 0 0 3 27 1 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 28 1 6 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 1 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 1 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 6 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 1 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 31 1 6 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 32 1 1 0 0 0 12 13 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 6 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 M END > CHEBI:177017 > Norchenodeoxycholic acid > 2 > (3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid > C23H38O4 > 378.553 > 378.27701 > 0 > O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H] > InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1 > QYYDXDSPYPOWRO-AYTZMJRQSA-N > 86386-61-0 > 86386-61-0 > LMST04060018 $$$$