Marvin 06120914422D 103113 0 0 1 0 999 V2000 9.2721 -1.0109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2721 -1.8936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5206 -2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7480 -1.9199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7480 -1.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4943 -0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 -2.3771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9966 -3.2547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7796 -3.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5206 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2610 -3.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4884 -3.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4884 -2.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2240 -1.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7737 -3.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 -3.3376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3566 -3.7466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6505 -3.3407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6504 -2.5287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3520 -2.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 -2.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 -2.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 -1.2928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2015 -0.9039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2015 -0.0894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8847 0.3310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5941 -0.0684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5941 -0.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 1.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 1.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 1.2453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2594 1.6658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2594 2.4804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4710 2.8640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1647 2.4436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1647 1.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8952 2.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8952 3.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 3.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 2.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 3.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 1.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 -1.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 -3.7097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 -4.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -4.9852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6171 -5.7986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8961 -6.1775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2112 -5.7894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2137 -4.9807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9301 -4.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6172 -4.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2355 -5.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9453 -6.1558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6653 -5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2904 -6.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0011 -5.8054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6994 -6.2148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4194 -5.8339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4024 -4.9928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7020 -4.5904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9820 -4.9713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4072 -3.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1502 -4.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0374 -6.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8456 -5.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 -6.9361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6411 -4.9316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9462 -4.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2355 -4.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2774 -4.5949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 -6.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -6.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 -6.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6183 -4.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 -4.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 -4.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4764 -1.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0701 -1.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1182 -2.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1023 -0.7218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2863 -0.0176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5558 0.4343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9199 -0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0843 0.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9852 0.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6946 -0.0228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6946 -0.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2622 -1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8838 -2.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1451 -1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3936 0.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1030 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8019 0.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1030 -0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2863 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8591 -0.4642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2721 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -6.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 85 1 0 0 0 0 1 88 1 1 0 0 0 2 3 1 0 0 0 0 2 83 1 0 0 0 0 2102 1 6 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 5 4 1 0 0 0 0 4 7 1 0 0 0 0 4 82 1 1 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 81 1 1 0 0 0 9 8 1 0 0 0 0 8 11 1 0 0 0 0 8 80 1 6 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 11 78 1 0 0 0 0 11 79 1 0 0 0 0 13 12 1 0 0 0 0 12 15 1 1 0 0 0 14 13 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 6 0 0 0 18 19 1 0 0 0 0 18 46 1 1 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 6 0 0 0 25 26 1 0 0 0 0 25 32 1 1 0 0 0 27 26 1 0 0 0 0 26 31 1 6 0 0 0 28 27 1 0 0 0 0 27 29 1 1 0 0 0 29 30 1 0 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 44 1 6 0 0 0 35 36 1 0 0 0 0 35 42 1 1 0 0 0 37 36 1 0 0 0 0 36 41 1 6 0 0 0 38 37 1 0 0 0 0 37 39 1 1 0 0 0 39 40 1 0 0 0 0 42 43 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 49 77 1 6 0 0 0 50 51 1 0 0 0 0 50 76 1 1 0 0 0 52 51 1 0 0 0 0 51103 1 6 0 0 0 53 52 1 0 0 0 0 52 54 1 1 0 0 0 55 56 1 0 0 0 0 55 73 1 0 0 0 0 56 57 1 0 0 0 0 56 75 1 6 0 0 0 57 58 1 1 0 0 0 57 71 1 0 0 0 0 59 58 1 1 0 0 0 59 60 1 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 60 70 1 6 0 0 0 61 62 1 0 0 0 0 61 68 1 1 0 0 0 63 62 1 0 0 0 0 62 67 1 6 0 0 0 64 63 1 0 0 0 0 63 65 1 1 0 0 0 65 66 1 0 0 0 0 68 69 1 0 0 0 0 72 71 1 0 0 0 0 71 74 1 6 0 0 0 73 72 1 0 0 0 0 83 84 1 0 0 0 0 85 84 1 0 0 0 0 85 86 1 0 0 0 0 85101 1 6 0 0 0 86 87 1 0 0 0 0 86 90 1 0 0 0 0 86100 1 6 0 0 0 88 87 1 0 0 0 0 88 89 2 0 0 0 0 90 91 1 0 0 0 0 91 92 1 6 0 0 0 91 96 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 93 95 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 97 99 1 0 0 0 0 16 15 1 1 0 0 0 19 22 1 6 0 0 0 48 47 1 1 0 0 0 55103 1 1 0 0 0 23 22 1 1 0 0 0 M END > CHEBI:52551 > stichloroside C1 > 3 > (23S)-3beta-{[3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-[3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-beta-D-glucopyranosyl-(1->2)]-beta-D-xylopyranosyl]oxy}-18-oxo-18,20-epoxy-9beta-lanost-7-en-23-yl acetate > C68H110O32 > 1439.58180 > 1438.69802 > 0 > [H][C@@]12CC[C@]34C(=O)O[C@@](C)(C[C@H](CC(C)C)OC(C)=O)[C@@]3([H])CC[C@@]4(C)C1=CC[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O > InChI=1S/C68H110O32/c1-27(2)20-30(90-29(4)72)21-67(9)39-15-18-66(8)32-12-13-38-64(5,6)40(16-17-65(38,7)31(32)14-19-68(39,66)63(84)100-67)95-62-56(44(77)37(26-88-62)94-59-50(83)55(43(76)36(24-71)91-59)98-61-49(82)54(86-11)42(75)35(23-70)93-61)99-58-46(79)45(78)51(28(3)89-58)96-57-47(80)52(33(73)25-87-57)97-60-48(81)53(85-10)41(74)34(22-69)92-60/h12,27-28,30-31,33-62,69-71,73-83H,13-26H2,1-11H3/t28-,30+,31-,33-,34-,35-,36-,37-,38+,39-,40+,41-,42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62+,65-,66+,67+,68-/m1/s1 > OHVCWYKNFLTBKL-KEHXOTTASA-N > 5326945 $$$$