5284158 CDK 0910211424 35 38 0 0 0 0 0 0 0 0999 V2000 6.5592 -2.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3978 0.3939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 1.2189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -2.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7053 2.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 1.5273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 -1.2561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1124 -0.8436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5413 -0.8436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5413 -0.0186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3616 -1.2618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3549 -2.1211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3219 0.2327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8401 -2.1154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1124 -0.0186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3219 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0992 -2.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8033 -0.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5832 -2.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 -0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5782 1.0170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8149 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -2.1271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3855 1.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0273 1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6418 1.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4491 2.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4368 -1.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6155 -1.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 -2.8223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0147 0.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 15 2 1 6 0 0 0 3 19 2 0 0 0 0 26 4 1 6 0 0 0 5 30 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 1 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 32 1 6 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 6 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 1 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 1 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 34 1 1 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 13 35 1 6 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 6 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEBI:179324 > 3alpha,7alpha,11alpha-Trihydroxy-12-oxo-5beta-cholan-24-oic Acid > 2 > (4R)-4-[(3R,5S,7R,8S,9S,10S,11S,13R,14S,17R)-3,7,11-trihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid > C24H38O6 > 422.562 > 422.26684 > 0 > O[C@H]1[C@@]2([C@@]([C@@]3([C@](C1)(C[C@H](O)CC3)[H])C)([C@H](O)C(=O)[C@]4([C@]2(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])[H] > InChI=1S/C24H38O6/c1-12(4-7-18(27)28)15-5-6-16-19-17(26)11-13-10-14(25)8-9-23(13,2)20(19)21(29)22(30)24(15,16)3/h12-17,19-21,25-26,29H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15-,16+,17-,19-,20-,21+,23+,24-/m1/s1 > DUHZPNGFRJKFOH-DCZNNHDUSA-N > LMST04010415 $$$$