Mrv1652306292221532D 27 28 0 0 1 0 999 V2000 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 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 -2.8579 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8999 -1.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5644 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 -2.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7439 -2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 -2.6576 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 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 O 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 -2.0625 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 -2.1434 0.4125 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 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 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 2 1 0 0 0 0 2 3 2 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 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 11 1 6 0 0 0 11 12 2 0 0 0 0 4 13 1 6 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 0 0 0 0 16 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > NP0139418 > NP-MRD > CC(C)C(=O)O[C@@H]1[C@H]2[C@@H](CC(C)=C1C(C)CCCOC(C)=O)OC(=O)C2=C > InChI=1S/C21H30O6/c1-11(2)20(23)27-19-17(12(3)8-7-9-25-15(6)22)13(4)10-16-18(19)14(5)21(24)26-16/h11-12,16,18-19H,5,7-10H2,1-4,6H3/t12?,16-,18-,19+/m1/s1 > XHBHYMSLBWDFRZ-MAUKLKHJSA-N > C21H30O6 > 378.465 > 378.204238686 > 3 > 57 > 40.89646254754883 > 1 > 0 > 0 > 1 > (3aR,4R,7aR)-5-[5-(acetyloxy)pentan-2-yl]-6-methyl-3-methylidene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-4-yl 2-methylpropanoate > 3.28 > 3.3644712639999983 > -4.13 > 0 > 2 > 0 > -6.4983759783941295 > 78.9 > 99.78119999999998 > 9 > 1 > 2.78e-02 g/l > (3aR,4R,7aR)-5-[5-(acetyloxy)pentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl 2-methylpropanoate > 0 > NP0139418 > 1-O-Acetyl-6beta-O-Isobutyrylbritannilactone $$$$