101687168 CDK 0523222200 77 85 0 0 0 0 0 0 0 0999 V2000 5.7198 -3.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 1.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 3.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4617 4.5378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9502 2.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4596 3.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -7.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6369 4.7175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6390 6.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -7.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2143 3.4103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0617 7.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -8.6802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1464 5.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -9.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4783 4.4102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -8.6802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1484 6.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3010 2.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3258 8.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -6.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9938 9.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 -1.6960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3768 -1.2117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4623 -0.3911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2157 -0.0549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3180 0.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7899 -2.4755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7980 -1.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7150 -1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8836 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9697 -2.4755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6262 1.3082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7589 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1436 1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7126 -2.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8414 0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0398 -3.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7122 2.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 0.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2501 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5296 2.5639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3798 -3.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8240 -3.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 -4.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -4.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3730 3.7176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6654 -5.7927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0389 3.2306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7936 3.5639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2163 4.8711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9509 -6.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8823 4.3842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3798 -6.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3050 5.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -7.4427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3030 4.2305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2364 -8.2677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0577 4.5638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7277 6.9984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5219 -8.6802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7236 4.0769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8075 -7.4427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8075 -8.2677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4824 7.3317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8803 2.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6349 3.2567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5710 8.1519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0930 -7.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1504 8.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9051 8.6389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7688 -0.8624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 -0.6818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8583 0.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4911 -2.4771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2685 -2.4771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0569 1.7177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 43 1 0 0 0 0 2 37 2 0 0 0 0 42 3 1 1 0 0 0 47 3 1 6 0 0 0 4 47 1 0 0 0 0 4 51 1 0 0 0 0 49 5 1 1 0 0 0 50 6 1 6 0 0 0 7 52 1 0 0 0 0 56 7 1 1 0 0 0 53 8 1 1 0 0 0 57 8 1 1 0 0 0 9 55 1 0 0 0 0 60 9 1 1 0 0 0 10 56 1 0 0 0 0 10 63 1 0 0 0 0 11 57 1 0 0 0 0 11 66 1 0 0 0 0 12 60 1 0 0 0 0 12 70 1 0 0 0 0 58 13 1 6 0 0 0 59 14 1 6 0 0 0 61 15 1 1 0 0 0 62 16 1 1 0 0 0 64 17 1 6 0 0 0 65 18 1 6 0 0 0 67 19 1 6 0 0 0 68 20 1 1 0 0 0 21 69 1 0 0 0 0 71 22 1 1 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 36 1 1 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 24 72 1 6 0 0 0 25 26 1 0 0 0 0 25 34 1 0 0 0 0 25 73 1 1 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 26 74 1 6 0 0 0 27 33 1 0 0 0 0 27 35 1 0 0 0 0 27 40 1 1 0 0 0 28 32 1 0 0 0 0 28 38 1 0 0 0 0 28 75 1 6 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 32 76 1 6 0 0 0 33 37 1 0 0 0 0 33 39 1 0 0 0 0 33 77 1 6 0 0 0 34 37 1 0 0 0 0 35 41 1 0 0 0 0 38 43 2 0 0 0 0 38 44 1 0 0 0 0 39 42 1 0 0 0 0 41 42 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 52 1 0 0 0 0 48 54 1 1 0 0 0 49 50 1 0 0 0 0 50 53 1 0 0 0 0 51 53 1 0 0 0 0 51 55 1 6 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 58 61 1 0 0 0 0 59 62 1 0 0 0 0 60 65 1 0 0 0 0 61 64 1 0 0 0 0 62 67 1 0 0 0 0 63 64 1 0 0 0 0 63 69 1 1 0 0 0 65 68 1 0 0 0 0 66 67 1 0 0 0 0 68 71 1 0 0 0 0 70 71 1 0 0 0 0 M END > CHEBI:192190 > Chinenoside II > 2 > (1R,2S,4S,8S,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one > C49H78O22 > 1019.141 > 1018.49847 > 0 > O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](C(=O)C4)(C[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CO[C@H]8OC[C@@H](O)[C@@H](O)[C@@H]8O)CC5)[H])C)(CC3)[H])[H])(C2)[H])C)(C(=C1CC[C@H](CO[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)C)C)[H])[H] > InChI=1S/C49H78O22/c1-19(15-63-45-41(61)37(57)36(56)31(14-50)69-45)5-6-29-20(2)33-30(68-29)13-24-22-12-26(51)25-11-21(7-9-48(25,3)23(22)8-10-49(24,33)4)67-47-42(62)38(58)43(71-46-40(60)35(55)28(53)17-65-46)32(70-47)18-66-44-39(59)34(54)27(52)16-64-44/h19,21-25,27-28,30-47,50,52-62H,5-18H2,1-4H3/t19-,21+,22-,23+,24+,25-,27-,28-,30+,31-,32-,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,43-,44-,45-,46+,47-,48-,49+/m1/s1 > ALMJXWPCHVBUTP-IPQNAOPGSA-N $$$$