Mrv1652306202101213D 59 61 0 0 0 0 999 V2000 -1.6537 2.1681 3.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5619 2.2244 1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2227 3.3508 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9347 4.1606 1.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0334 3.4170 -0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 2.4780 -0.8586 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1222 1.8899 -0.0072 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7629 2.9255 0.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 3.4019 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4997 4.4768 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 3.0107 -1.5744 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 1.2123 1.1959 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6850 0.0400 0.7316 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8276 -0.9565 0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 -1.8921 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4368 -1.8826 2.2097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -2.9641 0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1996 -4.3144 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -2.7137 -1.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 -2.9373 0.6665 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8518 -3.9405 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7658 0.4841 -0.3088 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7567 -0.6108 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 -0.4868 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3634 -1.8957 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 -2.2211 -1.6099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 1.3792 -1.4789 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3795 0.5760 -2.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 2.1099 -2.1490 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0931 1.6443 -3.3976 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0881 2.6664 -3.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2036 2.9148 3.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 1.3752 3.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 3.0947 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 1.1612 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 4.0705 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 4.8497 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8614 5.3058 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0261 0.8201 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2152 -0.3892 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2665 -4.2618 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -5.0952 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 -4.6295 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4697 -2.5460 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -3.1060 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 -1.9351 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 -4.9701 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 -3.8166 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 -3.7968 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 1.1769 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4913 0.4022 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8028 -1.2518 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1954 -2.5781 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9957 -0.1365 -3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9322 1.2445 -3.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 0.0120 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 2.7280 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 1.9567 -3.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 0.6902 -3.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 30 31 1 0 0 0 0 29 30 1 0 0 0 0 12 7 1 0 0 0 0 7 6 1 0 0 0 0 15 16 2 0 0 0 0 23 24 2 3 0 0 0 27 29 1 0 0 0 0 9 11 2 0 0 0 0 15 14 1 0 0 0 0 27 22 1 0 0 0 0 2 1 2 3 0 0 0 22 23 1 0 0 0 0 6 5 1 0 0 0 0 15 17 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 17 20 1 0 0 0 0 7 8 1 0 0 0 0 20 21 1 0 0 0 0 27 6 1 0 0 0 0 17 19 1 6 0 0 0 12 2 1 0 0 0 0 17 18 1 0 0 0 0 22 13 1 0 0 0 0 23 25 1 0 0 0 0 8 9 1 0 0 0 0 25 26 2 0 0 0 0 13 12 1 0 0 0 0 25 53 1 0 0 0 0 9 10 1 0 0 0 0 27 28 1 6 0 0 0 29 31 1 0 0 0 0 22 50 1 1 0 0 0 13 40 1 1 0 0 0 12 39 1 1 0 0 0 7 35 1 6 0 0 0 6 34 1 6 0 0 0 29 57 1 1 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 19 44 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > NP0032599 > NP-MRD > [H]O[C@@](C(=O)O[C@@]1([H])[C@]2([H])C(=C([H])[H])C(=O)O[C@@]([H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@](C([H])([H])[H])([C@@]2([H])OC2([H])[H])[C@@]1([H])C(=C([H])[H])C([H])=O)(C([H])([H])[H])C([H])([H])C([H])([H])[H] > InChI=1S/C22H28O9/c1-7-21(5,27)20(26)30-16-14-11(3)19(25)31-18(17(14)29-12(4)24)22(6,13-9-28-13)15(16)10(2)8-23/h8,13-18,27H,2-3,7,9H2,1,4-6H3/t13-,14-,15-,16-,17-,18-,21-,22+/m0/s1 > UGJQEYPUVSKREF-GEGDANNNSA-N > C22H28O9 > 436.457 > 436.173332482 > 6 > 59 > 43.553136284708025 > 1 > 1 > 0 > 1 > (1R,5S,6R,7S,8S,9S)-9-(acetyloxy)-8-methyl-4-methylidene-8-[(2R)-oxiran-2-yl]-3-oxo-7-(3-oxoprop-1-en-2-yl)-2-oxabicyclo[3.3.1]nonan-6-yl (2S)-2-hydroxy-2-methylbutanoate > 1.42 > 1.063657461 > -2.99 > 1 > 3 > 0 > 12.596557015284606 > -3.850065961514514 > 128.73000000000002 > 104.8551 > 9 > 1 > 4.48e-01 g/l > (1R,5S,6R,7S,8S,9S)-9-(acetyloxy)-8-methyl-4-methylidene-8-[(2R)-oxiran-2-yl]-3-oxo-7-(3-oxoprop-1-en-2-yl)-2-oxabicyclo[3.3.1]nonan-6-yl (2S)-2-hydroxy-2-methylbutanoate > 0 > NP0032599 > zinagrandinolide A $$$$