Mrv1652304282221052D 29 30 0 0 1 0 999 V2000 -1.4289 3.3000 0.0000 C 0 0 2 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 -2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 3.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1274 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9524 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 2.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 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 -0.9918 3.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 3.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 2.6292 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 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 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 5 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 4 17 1 1 0 0 0 17 18 2 0 0 0 0 3 19 1 6 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 6 0 0 0 26 27 2 0 0 0 0 1 28 1 1 0 0 0 28 29 1 0 0 0 0 M END > NP0073879 > NP-MRD > CC(=O)OCC(=C)[C@@H]1[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C[C@@]1(CO)C=C)OC(=O)C(=C)CO > InChI=1S/C21H26O8/c1-6-21(10-23)7-15(28-19(25)11(2)8-22)16-13(4)20(26)29-18(16)17(21)12(3)9-27-14(5)24/h6,15-18,22-23H,1-4,7-10H2,5H3/t15-,16+,17+,18-,21+/m0/s1 > BWZISNOXEJHUTI-NPGRCNIMSA-N > C21H26O8 > 406.431 > 406.162767797 > 5 > 55 > 41.276061538155815 > 1 > 2 > 0 > 1 > (3aR,4S,6R,7S,7aR)-7-[3-(acetyloxy)prop-1-en-2-yl]-6-ethenyl-6-(hydroxymethyl)-3-methylidene-2-oxo-octahydro-1-benzofuran-4-yl 2-(hydroxymethyl)prop-2-enoate > 0.80 > 0.6756193486666666 > -2.69 > 0 > 2 > 0 > 15.27677256606486 > 14.662431076479098 > -2.780076292164246 > 119.36000000000001 > 102.16929999999998 > 10 > 1 > 8.39e-01 g/l > (3aR,4S,6R,7S,7aR)-7-[3-(acetyloxy)prop-1-en-2-yl]-6-ethenyl-6-(hydroxymethyl)-3-methylidene-2-oxo-tetrahydro-3aH-1-benzofuran-4-yl 2-(hydroxymethyl)prop-2-enoate > 0 > NP0073879 > (+)-Hierapolitanin B $$$$