Mrv1652304292202102D 52 55 0 0 1 0 999 V2000 0.4148 -1.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -0.3058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5932 -0.5415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1238 -1.1732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3994 -1.9983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1744 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 -3.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 -3.1157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5502 -2.9940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2072 -2.6093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6235 -1.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 -1.0549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6139 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 0.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 0.2053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1321 1.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 -1.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 -2.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 -3.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 -3.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 -4.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 -4.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -3.7804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -4.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -4.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -5.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 -5.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9151 -6.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 -6.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 -6.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 -5.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 -3.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 -4.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 -3.7724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 -5.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 -1.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 -2.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 -2.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 -3.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 -0.8638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8306 -0.0408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0300 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4623 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5885 -1.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -0.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 -0.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 -1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 0.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 1.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 0.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 0.5099 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 4 3 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 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 11 12 1 0 0 0 0 12 1 1 6 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 1 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 10 19 1 1 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 9 23 1 1 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 8 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 5 36 1 1 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 4 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 3 42 1 0 0 0 0 41 43 1 6 0 0 0 40 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 3 48 1 6 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 2 52 1 1 0 0 0 M END > NP0079119 > NP-MRD > C[C@H]1C[C@@]2(OC(C)=O)[C@H]([C@H]1OC(C)=O)[C@@H](OC(C)=O)C(=C)[C@H](OC(C)=O)[C@@H](OC(=O)C1=CC=CC=C1)[C@@H](OC(C)=O)C(C)(C)[C@H]1O[C@]2(O)[C@H](C)C1=O > InChI=1S/C37H46O15/c1-17-16-36(51-24(8)42)26(28(17)46-20(4)38)29(47-21(5)39)18(2)30(48-22(6)40)31(50-34(44)25-14-12-11-13-15-25)33(49-23(7)41)35(9,10)32-27(43)19(3)37(36,45)52-32/h11-15,17,19,26,28-33,45H,2,16H2,1,3-10H3/t17-,19+,26+,28-,29-,30-,31+,32-,33+,36+,37+/m0/s1 > VKHCUWUNVKZFBM-PNKWBUBPSA-N > C37H46O15 > 730.76 > 730.283670781 > 9 > 98 > 72.48522301993188 > 0 > 1 > 0 > 0 > (1R,2R,4S,5S,6R,7R,9S,10S,11S,13R,15R)-2,5,7,9,11-pentakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-10-yl benzoate > 2.25 > 3.4068196073333317 > -4.34 > 1 > 4 > 0 > 13.655809661482131 > 10.583550799806655 > -4.432258247050995 > 204.32999999999998 > 174.64270000000002 > 13 > 0 > 3.31e-02 g/l > (1R,2R,4S,5S,6R,7R,9S,10S,11S,13R,15R)-2,5,7,9,11-pentakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-10-yl benzoate > 0 > NP0079119 > (+)-Kansuinin A $$$$