5284067 CDK 1203211124 31 34 0 0 0 0 0 0 0 0999 V2000 2.0920 -2.7650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7053 2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 -0.2468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5413 -1.0718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8268 -1.4843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1124 -1.0718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3219 0.0045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8268 0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 -1.4900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3219 -1.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8033 -0.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 -2.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3549 -2.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5782 0.7887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5969 -1.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0992 -2.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 -0.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5832 -2.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 -1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -2.3553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0273 1.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3855 0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6418 1.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4491 1.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6155 -1.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4368 -1.8303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -0.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0147 0.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23 1 1 1 0 0 0 2 27 1 0 0 0 0 3 27 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 1 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 6 0 0 0 6 7 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 30 1 6 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 6 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 1 0 0 0 11 13 1 0 0 0 0 14 19 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 24 1 1 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEBI:187434 > (20S,22E)-3beta-Hydroxychola-5,22-dien-24-oic Acid > 2 > (E,4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoic acid > C24H36O3 > 372.549 > 372.26645 > 0 > O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](C)/C=C/C(O)=O)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C > InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h4-5,9,15,17-21,25H,6-8,10-14H2,1-3H3,(H,26,27)/b9-4+/t15-,17-,18-,19+,20-,21-,23-,24+/m0/s1 > PHWBNSIZNJXWFB-IYKZYEQMSA-N > LMST04010320 $$$$