Mrv1652304282223582D 83 91 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 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 0.0306 2.1496 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 3.9082 1.8862 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 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 2 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 1 0 0 0 0 0 0 0 0 0 6.0613 -0.6488 0.0000 C 0 0 1 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 1 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 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 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 10.3561 3.8624 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5966 3.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0338 4.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1155 4.1847 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 5.7128 -3.4854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3716 -3.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 -2.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2162 -4.1442 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 12 15 1 0 0 0 0 15 16 1 1 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 11 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 1 0 0 0 21 22 2 0 0 0 0 19 23 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 19 29 1 6 0 0 0 11 30 1 6 0 0 0 5 31 1 1 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 2 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 6 0 0 0 42 41 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 42 47 1 0 0 0 0 46 48 1 1 0 0 0 45 49 1 6 0 0 0 50 49 1 6 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 50 55 1 0 0 0 0 55 56 1 1 0 0 0 54 57 1 6 0 0 0 58 57 1 6 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 58 63 1 0 0 0 0 63 64 1 1 0 0 0 62 65 1 6 0 0 0 65 66 1 0 0 0 0 61 67 1 1 0 0 0 60 68 1 6 0 0 0 53 69 1 1 0 0 0 52 70 1 6 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 2 0 0 0 0 72 75 1 0 0 0 0 44 76 1 1 0 0 0 43 77 1 6 0 0 0 39 78 1 1 0 0 0 38 79 1 6 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 2 0 0 0 0 80 83 1 0 0 0 0 M END > NP0076783 > NP-MRD > CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@@H]3[C@@H](C)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(=O)C[C@@]7(C)C6=CC[C@H]5C4(C)C)[C@](C)(CCCC(C)=C)OC8=O)OS(O)(=O)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O > InChI=1S/C54H84O27S2/c1-23(2)12-11-17-53(9)44-28(55)20-52(8)27-13-14-31-50(5,6)32(16-18-51(31,7)26(27)15-19-54(44,52)49(63)80-53)76-48-43(35(58)30(21-71-48)81-83(67,68)69)79-45-37(60)36(59)40(25(4)74-45)77-47-39(62)42(34(57)29(75-47)22-72-82(64,65)66)78-46-38(61)41(70-10)33(56)24(3)73-46/h13,24-26,29-48,56-62H,1,11-12,14-22H2,2-10H3,(H,64,65,66)(H,67,68,69)/t24-,25-,26+,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,51-,52+,53+,54-/m1/s1 > LEJAPDCBINUDNL-UNYCLUPNSA-N > C54H84O27S2 > 1229.36 > 1228.464139793 > 24 > 167 > 125.42970496994675 > 0 > 9 > 0 > 0 > [(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid > 0.54 > -1.8148814964059228 > -2.91 > 1 > 9 > -2 > -1.7041559615443314 > -2.3096169912729367 > -3.6569748793867234 > 395.25000000000006 > 279.57429999999994 > 18 > 0 > 1.51e+00 g/l > [(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid > 0 > NP0076783 > Liouvilloside A2 $$$$