Mrv1652309022207012D 23 25 0 0 1 0 999 V2000 5.6412 -1.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9157 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5607 0.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1204 0.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6659 -0.2370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1803 -0.8820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9967 -1.6863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6417 -2.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 -3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1638 -3.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 -3.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2534 -2.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 -1.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 -2.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -0.8820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7053 -1.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9245 -1.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5912 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6763 1.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 -0.2370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 2 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 21 1 6 0 0 0 6 23 1 0 0 0 0 16 23 1 0 0 0 0 M END > NP0149179 > NP-MRD > CC(=O)O[C@H]1CC(=C)[C@@]2(CC=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)OO > InChI=1S/C17H20O6/c1-8-5-6-17(23-20)9(2)7-12(21-11(4)18)13-10(3)16(19)22-15(13)14(8)17/h5,12-15,20H,2-3,6-7H2,1,4H3/t12-,13+,14+,15-,17+/m0/s1 > HXGJNDZUVVMTKW-SOXILONMSA-N > C17H20O6 > 320.341 > 320.125988364 > 4 > 43 > 32.33706332276955 > 1 > 1 > 0 > 1 > (3aR,4S,6aS,9aR,9bS)-6a-hydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate > 2.12 > 1.4448774966666669 > -2.39 > 0 > 3 > 0 > 11.692373841977236 > -4.245555681519172 > 82.06 > 80.54560000000001 > 3 > 1 > 1.29e+00 g/l > (3aR,4S,6aS,9aR,9bS)-6a-hydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate > 0 > NP0149179 > (3ar,4s,6as,9ar,9bs)-6a-hydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl acetate $$$$