Mrv1652309022215552D 45 48 0 0 0 0 999 V2000 1.6828 -13.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 -12.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -12.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 -11.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 -11.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -10.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 -9.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 -8.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 -9.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 -8.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 -7.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 -6.9649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1155 -6.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 -5.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 -4.7901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -4.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 -4.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5988 -3.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 -2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4834 -2.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 -2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 -2.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 -1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 -1.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7248 -1.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 -0.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3371 -0.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 2.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 1.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 -3.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 -3.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9359 -6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 -5.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -6.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 -6.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 -7.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 -8.2136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0786 -9.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 -9.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -10.4746 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 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 2 0 0 0 0 25 23 1 4 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 27 34 1 0 0 0 0 19 35 1 0 0 0 0 16 35 1 0 0 0 0 35 36 1 0 0 0 0 13 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 11 41 1 0 0 0 0 41 42 1 0 0 0 0 9 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 6 45 1 0 0 0 0 M END > NP0156674 > NP-MRD > CC(=O)CCC1=CC=C(OC2OC(COC3OCC(O)(COC(=O)C=CC4=CC=C(O)C(O)=C4)C3O)C(O)C(O)C2O)C(O)=C1 > InChI=1S/C30H36O15/c1-15(31)2-3-16-5-8-21(20(34)11-16)44-28-26(38)25(37)24(36)22(45-28)12-41-29-27(39)30(40,14-43-29)13-42-23(35)9-6-17-4-7-18(32)19(33)10-17/h4-11,22,24-29,32-34,36-40H,2-3,12-14H2,1H3 > SYCJUXZSTVQGKU-UHFFFAOYSA-N > C30H36O15 > 636.603 > 636.205420459 > 14 > 81 > 63.67680548898748 > 0 > 8 > 0 > 0 > [3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate > 0.92 > 0.6602505710000005 > -3.33 > 1 > 4 > 0 > 9.852109145216252 > 9.097254059079688 > -3.648686014610414 > 242.12999999999997 > 151.82360000000003 > 13 > 0 > 3.01e-01 g/l > [3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate > 0 > NP0156674 > [3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate $$$$