Mrv1652304282219512D 55 59 0 0 1 0 999 V2000 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 3.5854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7845 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 3.5854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4990 4.4104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7845 4.8229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0701 4.4104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3556 4.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 5.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 4.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 0.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 0.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 0.8085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9284 1.5229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 2.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 3.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 0.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 0.0940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1659 -0.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 -1.3349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4034 -1.3349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8159 -0.6205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4034 0.0940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8159 0.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6409 -0.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8159 -2.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 -2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 -2.7639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 6 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 6 0 0 0 8 7 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 6 0 0 0 12 15 1 1 0 0 0 11 16 1 1 0 0 0 10 17 1 1 0 0 0 17 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 6 0 0 0 20 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 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 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 29 37 1 6 0 0 0 37 38 2 0 0 0 0 28 39 1 1 0 0 0 40 39 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 40 45 1 0 0 0 0 45 46 1 1 0 0 0 44 47 1 6 0 0 0 43 48 1 6 0 0 0 42 49 1 6 0 0 0 49 50 1 0 0 0 0 19 51 1 1 0 0 0 2 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > NP0072517 > NP-MRD > COC(C[C@@H]1[C@@H](C=C)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)O[C@H]1C[C@@H]2[C@H]([C@@H]1C)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)OC)OC > InChI=1S/C35H52O20/c1-6-14-15(8-22(46-3)47-4)17(11-49-32(14)54-34-28(42)26(40)24(38)20(9-36)52-34)31(45)51-19-7-16-18(30(44)48-5)12-50-33(23(16)13(19)2)55-35-29(43)27(41)25(39)21(10-37)53-35/h6,11-16,19-29,32-43H,1,7-10H2,2-5H3/t13-,14-,15-,16+,19+,20-,21-,23+,24+,25+,26+,27+,28-,29-,32+,33+,34+,35+/m1/s1 > DNZCAZQBJHUVDX-LAJPPLAUSA-N > C35H52O20 > 792.781 > 792.305194074 > 18 > 107 > 75.39303124834849 > 0 > 8 > 0 > 0 > (1S,4aR,6S,7S,7aR)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl (2S,3R,4R)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate > -1.04 > -2.2730125950000004 > -2.17 > 1 > 5 > 0 > 12.427477977007655 > 11.905993955892413 > -2.9810847601512576 > 288.28 > 179.56510000000003 > 16 > 0 > 5.36e+00 g/l > (1S,4aR,6S,7S,7aR)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl (4R,5R,6S)-4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate > 0 > NP0072517 > Triplostoside A $$$$