Mrv1652304282205552D 33 35 0 0 1 0 999 V2000 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 0.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 1.5246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8949 2.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 1.9120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 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 6 7 1 1 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 6 0 0 0 5 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 6 0 0 0 4 15 1 6 0 0 0 15 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 19 20 1 0 0 0 0 18 21 1 0 0 0 0 3 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 2 25 1 6 0 0 0 25 26 2 0 0 0 0 1 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 M END > NP0058583 > NP-MRD > C\C=C(\C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)[C@H](OC(=O)C(\C)=C/C)[C@@](C)([C@@H]2CO2)[C@H]1C(=C)C=O > InChI=1S/C25H30O8/c1-8-12(3)22(27)31-19-17-15(6)24(29)32-20(17)21(33-23(28)13(4)9-2)25(7,16-11-30-16)18(19)14(5)10-26/h8-10,16-21H,5-6,11H2,1-4,7H3/b12-8-,13-9-/t16-,17-,18-,19-,20-,21-,25-/m0/s1 > XRPGSFNXFHPXAG-QVUKKITFSA-N > C25H30O8 > 458.507 > 458.194067926 > 5 > 63 > 46.818452203620595 > 1 > 0 > 0 > 1 > (3aS,4R,5S,6R,7R,7aS)-6-methyl-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-3-methylidene-6-[(2R)-oxiran-2-yl]-2-oxo-5-(3-oxoprop-1-en-2-yl)-octahydro-1-benzofuran-7-yl (2Z)-2-methylbut-2-enoate > 2.65 > 3.900476632333332 > -4.53 > 1 > 3 > 0 > -4.089156441356597 > 108.5 > 118.77829999999999 > 9 > 1 > 1.35e-02 g/l > (3aS,4R,5S,6R,7R,7aS)-6-methyl-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-3-methylidene-6-[(2R)-oxiran-2-yl]-2-oxo-5-(3-oxoprop-1-en-2-yl)-tetrahydro-3aH-1-benzofuran-7-yl (2Z)-2-methylbut-2-enoate > 0 > NP0058583 > Zinaflorin I $$$$