Mrv1652309032212342D 30 31 0 0 1 0 999 V2000 -1.4604 1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 0.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3556 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 2.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 2.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 3.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 3.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 4.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 3.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3522 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 -0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 -1.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 -1.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2593 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 -2.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 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 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 11 12 2 0 0 0 0 12 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 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 8 29 1 0 0 0 0 29 30 1 1 0 0 0 M END > NP0173441 > NP-MRD > CC(=O)C[C@@H]1OCC2=C1[C@H](\C=C\OC(=O)C=C(C)C)[C@@](C)(CCC=C(C)C)C[C@H]2O > InChI=1S/C25H36O5/c1-16(2)8-7-10-25(6)14-21(27)19-15-30-22(13-18(5)26)24(19)20(25)9-11-29-23(28)12-17(3)4/h8-9,11-12,20-22,27H,7,10,13-15H2,1-6H3/b11-9+/t20-,21+,22-,25-/m0/s1 > DOUGJCUAIIVOOP-RWHSQANCSA-N > C25H36O5 > 416.558 > 416.256274259 > 4 > 66 > 47.56510538333462 > 1 > 1 > 0 > 1 > (E)-2-[(3S,4R,5S,7R)-7-hydroxy-5-methyl-5-(4-methylpent-3-en-1-yl)-3-(2-oxopropyl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl 3-methylbut-2-enoate > 4.33 > 3.8803684039999995 > -4.97 > 0 > 2 > 0 > 18.231914601609574 > 14.5068269731035 > -3.014463707657834 > 72.83 > 120.5991 > 9 > 1 > 4.47e-03 g/l > (E)-2-[(3S,4R,5S,7R)-7-hydroxy-5-methyl-5-(4-methylpent-3-en-1-yl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl 3-methylbut-2-enoate > 0 > NP0173441 > (1e)-2-[(3s,4r,5s,7r)-7-hydroxy-5-methyl-5-(4-methylpent-3-en-1-yl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1h-2-benzofuran-4-yl]ethenyl 3-methylbut-2-enoate $$$$