Mrv1652309092212392D 52 56 0 0 1 0 999 V2000 5.4957 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 2.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 3.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 3.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 3.9312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9851 4.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 4.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 5.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 5.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 6.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 7.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 6.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 6.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 5.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 4.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 5.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 4.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 1.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 1.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9246 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6391 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6391 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 -1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 -2.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -1.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 1.1104 0.0000 O 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 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 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 12 19 1 0 0 0 0 11 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 23 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 26 33 1 0 0 0 0 24 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 20 37 1 0 0 0 0 9 37 1 0 0 0 0 37 38 2 0 0 0 0 5 38 1 0 0 0 0 2 39 1 0 0 0 0 40 39 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 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 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 42 49 1 0 0 0 0 40 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 M END > NP0283411 > NP-MRD > OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC(O)=C2OC(=C(C(=O)O[C@H](CC3=CC=C(O)C(O)=C3)C(O)=O)C2=C1)C1=CC=C(O)C(O)=C1 > InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1 > KROVXXIIXUFKOO-NGJWAYPNSA-N > C36H28O16 > 716.604 > 716.137734822 > 13 > 80 > 68.7861816367094 > 0 > 9 > 0 > 0 > (2R)-2-{[(2E)-3-(3-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl)prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid > 5.526331084666666 > 1 > 5 > -2 > 3.8612451030680277 > 3.0712916813764193 > -6.289161667442365 > 281.95 > 177.97039999999998 > 14 > 0 > (2R)-2-{[(2E)-3-(3-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl)prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid > 0 > NP0283411 > (2r)-2-{[(2e)-3-(3-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl)prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid $$$$