Mrv1652304292205152D 47 50 0 0 1 0 999 V2000 0.8198 -5.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 -5.2414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8198 -6.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 -6.8914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6092 -6.4789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3237 -6.8914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0916 -6.5900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3348 -5.8017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8701 -5.1200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0474 -5.0584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4862 -5.6632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2430 -4.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -4.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 -3.7282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2826 -4.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1597 -5.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6346 -5.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 -6.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7662 -7.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2147 -6.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 -5.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -7.7164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6092 -8.1289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1053 -7.7164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5425 -8.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -7.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 -7.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 -8.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -8.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 -9.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8198 -8.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 -10.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 -8.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 -7.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 -5.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 -4.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 -4.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9632 -4.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6776 -4.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 -4.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1066 -4.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8211 -4.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5355 -4.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 -4.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9645 -4.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6789 -4.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3934 -4.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 1 0 0 0 11 12 1 1 0 0 0 10 12 1 0 0 0 0 10 13 1 6 0 0 0 13 14 1 0 0 0 0 9 15 1 6 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 7 19 1 6 0 0 0 18 20 1 0 0 0 0 8 21 1 6 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 4 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 6 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 23 29 1 6 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 22 33 1 1 0 0 0 6 34 1 1 0 0 0 1 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 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 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 M END > NP0082217 > NP-MRD > CCCCCCCCC\C=C\C=C\C(=O)O[C@@H]1[C@@H]2[C@@H]3O[C@]3(CO)[C@@H](O)[C@@]3(O)[C@@H](C=C(C)C3=O)[C@@]2(O)[C@H](C)[C@@H](OC(C)=O)[C@@]1(O)C(C)=C > InChI=1S/C36H52O11/c1-7-8-9-10-11-12-13-14-15-16-17-18-26(39)46-31-27-30-33(20-37,47-30)32(41)36(44)25(19-22(4)28(36)40)35(27,43)23(5)29(45-24(6)38)34(31,42)21(2)3/h15-19,23,25,27,29-32,37,41-44H,2,7-14,20H2,1,3-6H3/b16-15+,18-17+/t23-,25+,27+,29-,30+,31-,32-,33+,34+,35+,36-/m1/s1 > KBVXOECUNSNMHD-OVSWLWIGSA-N > C36H52O11 > 660.801 > 660.350962494 > 9 > 99 > 72.7943624754795 > 0 > 5 > 0 > 0 > (1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-(acetyloxy)-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-(prop-1-en-2-yl)-3-oxatetracyclo[9.4.0.0^{2,4}.0^{6,10}]pentadec-8-en-15-yl (2E,4E)-tetradeca-2,4-dienoate > 3.61 > 3.699315145666665 > -4.61 > 1 > 4 > 0 > 12.36846868571661 > 11.56479174821699 > -3.14971315141607 > 183.35 > 173.84810000000002 > 16 > 0 > 1.63e-02 g/l > (1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-(acetyloxy)-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-(prop-1-en-2-yl)-3-oxatetracyclo[9.4.0.0^{2,4}.0^{6,10}]pentadec-8-en-15-yl (2E,4E)-tetradeca-2,4-dienoate > 0 > NP0082217 > Wikstroelide J $$$$