16757835 -OEChem-03282422252D 100107 0 1 0 0 0 0 0999 V2000 6.8671 -3.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4454 3.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1774 3.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4454 5.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1774 6.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9095 5.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6158 -3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6967 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3636 -3.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9488 3.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7755 4.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0428 -1.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 1.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1883 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 -0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6504 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6620 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7787 -0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5338 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5106 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8018 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7671 -1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5453 1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4991 -2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8134 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6273 -2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6851 2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.3114 5.0141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -4.0141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3114 4.0141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -5.5141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.1774 5.5141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -5.0141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.0435 5.0141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 -2.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4454 2.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.0435 4.0141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8910 -0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4215 0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4107 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3868 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9257 2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 -1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3454 1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3334 0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3108 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0017 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2987 -2.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0137 2.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9095 3.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1806 -0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1318 0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9193 -0.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3932 0.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7745 4.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -4.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3114 3.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6405 5.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0435 5.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0435 3.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9053 0.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4071 -0.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4107 0.1343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -0.1343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 -2.2957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8848 2.2957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8655 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8308 -2.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 2.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -3.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -3.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5110 3.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3080 3.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -6.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4454 6.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7144 6.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9095 6.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8933 -3.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4192 3.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3124 3.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5821 -0.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2745 1.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35 1 1 1 0 0 0 1 41 1 0 0 0 0 36 2 1 1 0 0 0 2 42 1 0 0 0 0 3 35 1 0 0 0 0 3 43 1 0 0 0 0 4 36 1 0 0 0 0 4 44 1 0 0 0 0 5 33 1 0 0 0 0 5 89 1 0 0 0 0 6 34 1 0 0 0 0 6 90 1 0 0 0 0 7 37 1 0 0 0 0 7 91 1 0 0 0 0 8 38 1 0 0 0 0 8 92 1 0 0 0 0 9 39 1 0 0 0 0 9 93 1 0 0 0 0 10 40 1 0 0 0 0 10 94 1 0 0 0 0 11 31 2 0 0 0 0 12 32 2 0 0 0 0 13 49 1 0 0 0 0 13 95 1 0 0 0 0 14 50 1 0 0 0 0 14 96 1 0 0 0 0 15 59 1 0 0 0 0 15 97 1 0 0 0 0 16 60 1 0 0 0 0 16 98 1 0 0 0 0 17 61 1 0 0 0 0 17 99 1 0 0 0 0 18 62 1 0 0 0 0 18100 1 0 0 0 0 19 61 2 0 0 0 0 20 62 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 63 1 6 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 22 64 1 6 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 25 29 2 0 0 0 0 25 47 1 0 0 0 0 26 30 2 0 0 0 0 26 48 1 0 0 0 0 27 31 1 0 0 0 0 27 41 1 0 0 0 0 28 32 1 0 0 0 0 28 42 1 0 0 0 0 29 31 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 33 65 1 0 0 0 0 34 36 1 0 0 0 0 34 38 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 39 1 0 0 0 0 37 69 1 0 0 0 0 38 40 1 0 0 0 0 38 70 1 0 0 0 0 39 43 1 0 0 0 0 39 71 1 0 0 0 0 40 44 1 0 0 0 0 40 72 1 0 0 0 0 41 51 2 0 0 0 0 42 52 2 0 0 0 0 43 59 1 0 0 0 0 43 73 1 0 0 0 0 44 60 1 0 0 0 0 44 74 1 0 0 0 0 45 53 2 0 0 0 0 45 75 1 0 0 0 0 46 54 2 0 0 0 0 46 76 1 0 0 0 0 47 55 2 0 0 0 0 47 77 1 0 0 0 0 48 56 2 0 0 0 0 48 78 1 0 0 0 0 49 57 2 0 0 0 0 50 58 2 0 0 0 0 51 53 1 0 0 0 0 51 79 1 0 0 0 0 52 54 1 0 0 0 0 52 80 1 0 0 0 0 53 81 1 0 0 0 0 54 82 1 0 0 0 0 55 57 1 0 0 0 0 55 61 1 0 0 0 0 56 58 1 0 0 0 0 56 62 1 0 0 0 0 57 83 1 0 0 0 0 58 84 1 0 0 0 0 59 85 1 0 0 0 0 59 86 1 0 0 0 0 60 87 1 0 0 0 0 60 88 1 0 0 0 0 M END > 16757835 > 1 > 1550 > 20 > 12 > 9 > AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aMGDAAAAAADBVAAAGgAACAAADRSwmAMwDoAABgCIAqDSCAACCAAkIAAIiAEGCMgdNjaGNRqieWCl4BEPuYfK6PyOwAADAAAYAACAAAYAADAAAAAAAAAAAA== > (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracene-2-carboxylic acid > (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-9H-anthracene-2-carboxylic acid > (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid > (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid > (9R)-9-[(9R)-2-carboxy-5-[(2S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-10-oxidanylidene-9H-anthracen-9-yl]-5-[(2S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-10-oxidanylidene-9H-anthracene-2-carboxylic acid > (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-keto-5-[(2S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-keto-5-[(2S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9H-anthracene-2-carboxylic acid > InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23?,24?,25-,26-,31?,32?,35?,36?,37?,38?,41-,42-/m1/s1 > IPQVTOJGNYVQEO-FGFUYMSQSA-N > 1.2 > 862.19564360 > C42H38O20 > 862.7 > C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O > C1=CC2=C(C(=C1)O[C@H]3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O > 348 > 862.19564360 > 0 > 62 > 4 > 8 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 35 1 5 40 10 3 36 2 5 21 63 6 22 64 6 23 27 8 23 45 8 24 28 8 24 46 8 25 29 8 25 47 8 26 30 8 26 48 8 27 41 8 28 42 8 29 49 8 30 50 8 41 51 8 42 52 8 43 59 3 44 60 3 45 53 8 46 54 8 47 55 8 48 56 8 49 57 8 33 5 3 50 58 8 51 53 8 52 54 8 55 57 8 56 58 8 34 6 3 37 7 3 38 8 3 39 9 3 $$$$