Mrv1652304292200062D 84 92 0 0 1 0 999 V2000 3.6048 -0.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 0.3119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7791 1.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 1.1719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4637 0.5131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7860 -0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 0.6137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3226 1.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 2.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5037 1.4738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0072 0.8150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3294 0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 1.0836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7584 1.9085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0306 2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4172 2.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 3.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9754 3.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 3.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2694 0.4248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7963 -0.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6515 -0.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9952 0.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1262 0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1031 1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 0.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9287 2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9671 -0.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5268 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 0.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 -0.5482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7459 -1.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0682 -1.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8870 -2.0671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3836 -1.4082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0613 -0.6488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5579 0.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3767 -0.0906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8733 0.5682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6921 0.4676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0144 -0.2918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5178 -0.9507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6990 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8401 -1.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3436 -2.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8332 -0.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3298 0.2664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0075 1.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5041 1.6847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3229 1.5840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6452 0.8246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1486 0.1658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4709 -0.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4640 0.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9606 1.3828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6383 2.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1349 2.8011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9537 2.7005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2760 1.9410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7794 1.2822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1017 0.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0948 1.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5914 2.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4503 3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8126 3.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3092 4.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8195 2.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1818 2.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6784 3.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1887 1.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5510 1.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2024 -1.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2093 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0282 -2.9271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1288 -2.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9275 -3.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8470 -3.0278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 1 1 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 15 12 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 16 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 12 24 1 1 0 0 0 24 25 2 0 0 0 0 22 26 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 22 32 1 6 0 0 0 11 33 1 6 0 0 0 5 34 1 1 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 2 37 1 1 0 0 0 38 37 1 6 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 43 44 1 1 0 0 0 45 44 1 1 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 45 50 1 0 0 0 0 49 51 1 1 0 0 0 51 52 1 0 0 0 0 48 53 1 1 0 0 0 54 53 1 6 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 54 59 1 0 0 0 0 59 60 1 1 0 0 0 58 61 1 6 0 0 0 62 61 1 6 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 62 67 1 0 0 0 0 67 68 1 1 0 0 0 66 69 1 6 0 0 0 69 70 1 0 0 0 0 65 71 1 1 0 0 0 64 72 1 6 0 0 0 72 73 1 0 0 0 0 57 74 1 1 0 0 0 56 75 1 6 0 0 0 75 76 1 0 0 0 0 47 77 1 1 0 0 0 46 78 1 6 0 0 0 42 79 1 6 0 0 0 41 80 1 6 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 2 0 0 0 0 81 84 1 0 0 0 0 M END > NP0076926 > NP-MRD > CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](CO[C@@H]4O[C@H]4CC[C@]5(C)[C@H]6CC[C@]78[C@H]([C@H](C[C@@]7(C)C6=CC[C@H]5C4(C)C)OC(C)=O)[C@](C)(CCCC(C)=C)OC8=O)OS(O)(=O)=O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O > InChI=1S/C56H88O27S/c1-24(2)11-10-16-55(8)46-28(74-25(3)60)19-54(7)27-12-13-33-52(4,5)34(15-17-53(33,6)26(27)14-18-56(46,54)51(68)82-55)78-50-45(37(63)32(23-73-50)83-84(69,70)71)81-47-39(65)38(64)42(31(22-59)77-47)79-49-41(67)44(36(62)30(21-58)76-49)80-48-40(66)43(72-9)35(61)29(20-57)75-48/h12,26,28-50,57-59,61-67H,1,10-11,13-23H2,2-9H3,(H,69,70,71)/t26-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48-,49-,50+,53+,54-,55-,56+/m0/s1 > XPXUVHBVDYEUGB-LJZIZAJUSA-N > C56H88O27S > 1225.35 > 1224.523368748 > 24 > 172 > 127.50841257566738 > 0 > 11 > 0 > 0 > [(3R,4S,5S,6R)-6-{[(2S,4S,5R,6S,9S,12R,13R,16S,18R)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid > 1.51 > -2.139499749404524 > -2.83 > 1 > 9 > -1 > 11.77060905295453 > -1.9684289536068746 > -3.652283547907394 > 401.57000000000005 > 282.80179999999996 > 20 > 0 > 1.81e+00 g/l > [(3R,4S,5S,6R)-6-{[(2S,4S,5R,6S,9S,12R,13R,16S,18R)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid > 0 > NP0076926 > (-)-Okhotoside B1 $$$$