Mrv1652309032214202D 49 51 0 0 0 0 999 V2000 -0.0905 -2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 -0.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5338 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 1.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 1.1751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3811 0.3234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 0.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3838 1.7147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 1.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 -0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 -0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1859 0.1707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2927 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 -0.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 -1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 -2.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 -2.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 -3.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 -2.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1701 -3.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 -3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 -4.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -4.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 -5.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9155 -1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 -2.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 -0.3556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 0.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -0.3556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 -2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 -2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 -2.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 -2.4181 0.0000 C 0 0 0 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 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 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 5 20 1 0 0 0 0 16 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 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 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 21 34 1 0 0 0 0 5 34 1 0 0 0 0 34 35 1 0 0 0 0 2 36 1 0 0 0 0 37 36 1 4 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 44 49 1 0 0 0 0 M END > NP0174982 > NP-MRD > CCC(C)CC(C)C=CC(=O)OC1C(O)C2(CCC(=C)C(N=C(C)O)C(C)CC3=CC=CC=C3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O > InChI=1S/C35H47NO13/c1-7-19(2)17-20(3)13-14-25(38)47-28-27(39)33(48-29(30(40)41)34(46,31(42)43)35(28,49-33)32(44)45)16-15-21(4)26(36-23(6)37)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,39,46H,4,7,15-18H2,1-3,5-6H3,(H,36,37)(H,40,41)(H,42,43)(H,44,45) > YGDFWLVAOLEXCM-UHFFFAOYSA-N > C35H47NO13 > 689.755 > 689.304740577 > 13 > 96 > 71.17709336193175 > 0 > 6 > 0 > 0 > 1-{5-benzyl-4-[(1-hydroxyethylidene)amino]-3-methylidenehexyl}-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid > 2.90 > 4.783203286012629 > -4.96 > 1 > 3 > -3 > 4.3056450831346895 > 3.5839064696882956 > 2.9446110435268955 > 229.70999999999995 > 171.99269999999996 > 18 > 0 > 7.56e-03 g/l > 1-{5-benzyl-4-[(1-hydroxyethylidene)amino]-3-methylidenehexyl}-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid > 0 > NP0174982 > 6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-1-{4-[(1-hydroxyethylidene)amino]-5-methyl-3-methylidene-6-phenylhexyl}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid $$$$