6325761 CDK 1222231038 102112 0 0 0 0 0 0 0 0999 V2000 11.7589 6.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2398 5.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6179 1.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 -1.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7360 5.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9762 6.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5091 -0.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1877 6.2885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -1.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7779 7.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2163 8.7633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 -2.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6356 7.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -3.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3657 -2.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3357 6.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5091 -4.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6525 -3.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6525 -5.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 -6.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 -1.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4532 -4.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6525 -6.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2921 -6.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2858 -5.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 -7.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6525 -8.7581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1016 -4.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0814 -7.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -5.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -4.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9707 2.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6884 2.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7082 3.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9643 1.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9707 4.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2232 2.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6756 1.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2232 3.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9707 5.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6822 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3996 2.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4968 4.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2105 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9380 -0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1572 2.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1972 0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7493 5.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3932 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5176 5.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4162 3.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1530 1.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4643 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9242 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4712 -0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6959 -1.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1458 5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5610 5.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2962 -0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8864 -1.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4780 6.7092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4876 7.5342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5091 -1.7457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2068 7.9383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9069 6.6927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5091 -2.5707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9164 7.5177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7947 -2.9832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0802 -1.7457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0802 -2.5707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6166 6.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3657 -1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 -3.8082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9380 -4.2207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9380 -5.0457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5091 -5.0457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6513 -2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 -5.4582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7947 -5.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9368 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3670 -5.0457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9380 -6.6957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2223 -2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1206 -5.3813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6727 -4.7681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9380 -7.5206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2602 -4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6525 -7.9331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3872 -4.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3670 -6.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3670 -7.5206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7934 -2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -4.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -5.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 63 1 1 1 0 0 0 2 51 1 0 0 0 0 3 53 1 0 0 0 0 4 60 1 0 0 0 0 65 4 1 1 0 0 0 5 59 1 0 0 0 0 6 59 2 0 0 0 0 7 60 2 0 0 0 0 8 63 1 0 0 0 0 8 67 1 0 0 0 0 9 65 1 0 0 0 0 9 71 1 0 0 0 0 64 10 1 6 0 0 0 66 11 1 1 0 0 0 68 12 1 6 0 0 0 75 12 1 1 0 0 0 69 13 1 6 0 0 0 70 14 1 1 0 0 0 72 15 1 1 0 0 0 15 79 1 0 0 0 0 16 73 1 0 0 0 0 17 75 1 0 0 0 0 17 78 1 0 0 0 0 76 18 1 6 0 0 0 77 19 1 6 0 0 0 83 19 1 6 0 0 0 80 20 1 1 0 0 0 84 20 1 6 0 0 0 21 79 2 0 0 0 0 22 83 1 0 0 0 0 22 89 1 0 0 0 0 23 84 1 0 0 0 0 23 93 1 0 0 0 0 86 24 1 1 0 0 0 87 25 1 1 0 0 0 88 26 1 1 0 0 0 91 27 1 6 0 0 0 28 92 1 0 0 0 0 94 29 1 1 0 0 0 30 97 1 0 0 0 0 30100 1 0 0 0 0 31 98 1 0 0 0 0 31101 1 0 0 0 0 32 99 1 0 0 0 0 32102 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 33 38 1 0 0 0 0 33 47 1 0 0 0 0 34 35 1 0 0 0 0 34 43 1 0 0 0 0 35 37 1 0 0 0 0 35 44 1 0 0 0 0 35 52 1 0 0 0 0 36 39 1 0 0 0 0 36 45 1 0 0 0 0 36 53 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 38 40 1 0 0 0 0 39 42 1 0 0 0 0 39 50 2 0 0 0 0 41 49 1 0 0 0 0 41 58 1 0 0 0 0 41 59 1 0 0 0 0 42 46 1 0 0 0 0 42 54 1 0 0 0 0 43 50 1 0 0 0 0 44 51 1 0 0 0 0 45 48 1 0 0 0 0 46 48 1 0 0 0 0 46 55 1 0 0 0 0 46 60 1 0 0 0 0 49 51 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 56 57 1 0 0 0 0 56 61 1 0 0 0 0 56 62 1 0 0 0 0 63 64 1 0 0 0 0 64 66 1 0 0 0 0 65 68 1 0 0 0 0 66 69 1 0 0 0 0 67 69 1 0 0 0 0 67 73 1 1 0 0 0 68 70 1 0 0 0 0 70 72 1 0 0 0 0 71 72 1 0 0 0 0 71 74 1 1 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 80 1 0 0 0 0 78 80 1 0 0 0 0 78 81 1 6 0 0 0 79 82 1 0 0 0 0 82 85 2 0 0 0 0 83 86 1 0 0 0 0 84 88 1 0 0 0 0 85 90 1 0 0 0 0 86 87 1 0 0 0 0 87 89 1 0 0 0 0 87 92 1 0 0 0 0 88 91 1 0 0 0 0 90 95 2 0 0 0 0 90 96 1 0 0 0 0 91 94 1 0 0 0 0 93 94 1 0 0 0 0 95 98 1 0 0 0 0 96 97 2 0 0 0 0 97 99 1 0 0 0 0 98 99 2 0 0 0 0 M END > CHEBI:228327 > Onjisaponin G > 2 > 8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid > C70H104O32 > 1457.570 > 1456.65107 > 0 > O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@H](OC(=O)/C=C/C7=CC(OC)=C(OC)C(OC)=C7)[C@H](O)[C@H]6O[C@@H]8O[C@H]([C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O[C@@H]%10OC[C@@](O)([C@H]%10O)CO)[C@H]8O)C)C)=O)=CC3)CO)(CC2)C)(CC1O)C)(C)C(O)=O)[C@@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@H]%11O)CO > InChI=1S/C70H104O32/c1-30-50(97-42(76)14-11-32-21-37(89-8)52(91-10)38(22-32)90-9)48(82)54(100-59-49(83)53(99-61-55(84)70(88,28-73)29-93-61)51(31(2)94-59)98-57-46(80)43(77)36(75)26-92-57)60(95-30)102-63(87)68-18-17-64(3,4)23-34(68)33-12-13-40-65(5)24-35(74)56(101-58-47(81)45(79)44(78)39(25-71)96-58)67(7,62(85)86)41(65)15-16-66(40,6)69(33,27-72)20-19-68/h11-12,14,21-22,30-31,34-36,39-41,43-51,53-61,71-75,77-84,88H,13,15-20,23-29H2,1-10H3,(H,85,86)/b14-11+/t30-,31+,34?,35?,36-,39-,40?,41?,43+,44-,45+,46-,47-,48+,49-,50+,51+,53+,54-,55+,56?,57+,58+,59+,60+,61+,65?,66?,67?,68?,69?,70-/m1/s1 > CENRZIDATJANJW-YQSNEWHASA-N $$$$