102240413 -OEChem-09272320542D 126132 0 1 0 0 0 0 0999 V2000 7.9322 -2.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -3.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 -3.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1616 3.5460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 -4.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2479 -1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4637 2.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -5.8640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -5.8640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 0.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 -2.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5815 2.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 -3.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8753 1.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5152 4.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9311 -0.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2131 6.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8162 2.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1139 -2.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9442 6.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -0.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3441 2.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1139 -4.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 5.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5148 -2.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9322 -0.5952 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1200 -2.3999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5158 -1.3999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6200 -3.2659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9860 -1.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 -0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -4.1320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4032 0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3819 -1.8999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3458 2.0181 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6200 -4.9980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3126 3.0175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2540 -1.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -4.9980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1200 -4.1320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1200 -0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8748 1.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4305 3.4885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2540 -0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3819 -2.8999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3973 4.4880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4027 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2463 5.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3452 2.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1284 4.5454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8737 1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -4.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2479 -3.3999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3880 -0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9774 5.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8731 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2479 -4.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 0.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4016 0.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 1.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4010 0.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9295 -0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 2.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 2.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9289 -0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4585 -1.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 3.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 3.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 4.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4574 -1.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9869 -2.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9864 -2.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5508 -0.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6929 -2.2313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 -2.5298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 -3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9188 -2.2099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 -4.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0624 2.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4510 2.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3819 -3.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 4.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6994 5.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6753 4.2534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2400 -3.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 -3.5214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 -3.9199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2479 -2.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4300 -4.6689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7848 -1.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9373 2.1614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -6.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2086 4.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5841 5.2017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 -6.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5831 0.9101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0346 3.2521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 -4.0199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6373 -4.2922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0359 -4.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 5.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5508 -0.5083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6662 6.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6509 -3.2099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 0.9101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1096 -0.1605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4706 6.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9638 2.1381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1139 -5.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 0.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6931 0.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 2.2901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 2.2901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2210 0.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8388 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 3.9101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 3.9101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0771 -1.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6949 -2.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 5.4101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1345 -2.9556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 31 1 0 0 0 0 2 30 1 0 0 0 0 2 41 1 0 0 0 0 3 28 1 0 0 0 0 3 89 1 0 0 0 0 4 38 1 0 0 0 0 4 51 1 0 0 0 0 33 5 1 6 0 0 0 5 93 1 0 0 0 0 35 6 1 1 0 0 0 6 94 1 0 0 0 0 7 36 1 0 0 0 0 7 95 1 0 0 0 0 37 8 1 1 0 0 0 8 96 1 0 0 0 0 40 9 1 6 0 0 0 9 99 1 0 0 0 0 10 42 1 0 0 0 0 10100 1 0 0 0 0 11 39 2 0 0 0 0 44 12 1 6 0 0 0 12101 1 0 0 0 0 46 13 1 1 0 0 0 13102 1 0 0 0 0 14 43 2 0 0 0 0 47 15 1 1 0 0 0 15105 1 0 0 0 0 16 48 1 0 0 0 0 16106 1 0 0 0 0 49 17 1 6 0 0 0 17107 1 0 0 0 0 18 50 2 0 0 0 0 19 53 1 0 0 0 0 19108 1 0 0 0 0 54 20 1 6 0 0 0 20109 1 0 0 0 0 21 56 1 0 0 0 0 21112 1 0 0 0 0 22 55 2 0 0 0 0 23 57 1 0 0 0 0 23113 1 0 0 0 0 24 58 1 0 0 0 0 24114 1 0 0 0 0 25 71 1 0 0 0 0 25125 1 0 0 0 0 26 74 1 0 0 0 0 26126 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 27 34 1 0 0 0 0 27 75 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 39 1 0 0 0 0 29 35 1 0 0 0 0 29 76 1 6 0 0 0 30 33 1 0 0 0 0 30 77 1 6 0 0 0 31 32 2 0 0 0 0 32 42 1 0 0 0 0 33 37 1 0 0 0 0 33 78 1 0 0 0 0 34 43 1 0 0 0 0 34 48 2 0 0 0 0 35 46 1 0 0 0 0 35 79 1 0 0 0 0 36 38 1 0 0 0 0 36 43 1 0 0 0 0 36 50 1 0 0 0 0 37 40 1 0 0 0 0 37 80 1 0 0 0 0 38 44 1 0 0 0 0 38 81 1 6 0 0 0 39 45 1 0 0 0 0 40 41 1 0 0 0 0 40 82 1 0 0 0 0 41 53 1 1 0 0 0 41 83 1 0 0 0 0 42 45 2 0 0 0 0 44 47 1 0 0 0 0 44 84 1 0 0 0 0 45 55 1 0 0 0 0 46 54 1 0 0 0 0 46 85 1 0 0 0 0 47 49 1 0 0 0 0 47 86 1 0 0 0 0 48 52 1 0 0 0 0 49 51 1 0 0 0 0 49 87 1 0 0 0 0 50 52 1 0 0 0 0 51 56 1 1 0 0 0 51 88 1 0 0 0 0 52 57 2 3 0 0 0 53 90 1 0 0 0 0 53 91 1 0 0 0 0 54 58 1 0 0 0 0 54 92 1 0 0 0 0 55 59 1 0 0 0 0 56 97 1 0 0 0 0 56 98 1 0 0 0 0 57 60 1 0 0 0 0 58103 1 0 0 0 0 58104 1 0 0 0 0 59 61 2 0 0 0 0 59110 1 0 0 0 0 60 62 2 0 0 0 0 60111 1 0 0 0 0 61 63 1 0 0 0 0 61115 1 0 0 0 0 62 64 1 0 0 0 0 62116 1 0 0 0 0 63 65 2 0 0 0 0 63 66 1 0 0 0 0 64 67 2 0 0 0 0 64 68 1 0 0 0 0 65 69 1 0 0 0 0 65117 1 0 0 0 0 66 70 2 0 0 0 0 66118 1 0 0 0 0 67 72 1 0 0 0 0 67119 1 0 0 0 0 68 73 2 0 0 0 0 68120 1 0 0 0 0 69 71 2 0 0 0 0 69121 1 0 0 0 0 70 71 1 0 0 0 0 70122 1 0 0 0 0 72 74 2 0 0 0 0 72123 1 0 0 0 0 73 74 1 0 0 0 0 73124 1 0 0 0 0 M END > 102240413 > 1 > 2360 > 26 > 19 > 14 > AAADcfB8PgAAAAAAAAAAAAAAAAAAAQAAAAA0aIECAAAAAEABQAAAGgAACAAADVSgmAIwBoAABgCIAqBSAAICCAAgIAAIiAFGCMgJNjaKERKCcAAl4BELmYfK7PzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > 4-[(2S)-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-2,3-dihydrobenzofuran-3-yl]-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]cyclohex-4-ene-1,3-dione > 4-[(2S)-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)-1-oxoprop-2-enyl]-6-oxo-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-2,3-dihydrobenzofuran-3-yl]-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]cyclohex-4-ene-1,3-dione > 4-[(2S)-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione > 4-[(2S)-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione > 2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4-[(2S)-7-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4,7-bis(oxidanyl)-6-oxidanylidene-2-[(1S,2R,3R)-1,2,3,4-tetrakis(oxidanyl)butyl]-2,3-dihydro-1-benzofuran-3-yl]-6-[(E)-3-(4-hydroxyphenyl)-1-oxidanyl-prop-2-enylidene]-2,5-bis(oxidanyl)cyclohex-4-ene-1,3-dione > 4-[(2S)-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)acryloyl]-6-keto-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]-2,3-dihydrobenzofuran-3-yl]-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]cyclohex-4-ene-1,3-quinone > InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-54,56-66,70-71H,13-15H2/b11-5+,12-6+,25-20?/t22-,23-,24-,27?,30-,31-,32-,35+,36+,37+,38-,39-,40+,45-,46-,47?,48?/m1/s1 > NOXZTJVQKYBYAV-SOPRAFLBSA-N > -5.1 > 1044.27468176 > C48H52O26 > 1044.9 > C1=CC(=CC=C1C=CC(=O)C2=C(C3=C(C(C2=O)(C4C(C(C(C(O4)CO)O)O)O)O)OC(C3C5=C(C(=C(C=CC6=CC=C(C=C6)O)O)C(=O)C(C5=O)(C7C(C(C(C(O7)CO)O)O)O)O)O)C(C(C(CO)O)O)O)O)O > C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C(C(C2=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H](C3C5=C(C(=C(/C=C/C6=CC=C(C=C6)O)O)C(=O)C(C5=O)([C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O > 480 > 1044.27468176 > 0 > 74 > 14 > 3 > 2 > 1 > 0 > 1 > -1 > 1 5 255 > 44 12 6 46 13 5 47 15 5 49 17 6 54 20 6 27 34 3 29 76 6 28 3 3 30 77 6 38 81 6 41 53 5 33 5 6 51 56 5 52 57 1 35 6 5 63 65 8 63 66 8 64 67 8 64 68 8 65 69 8 66 70 8 67 72 8 68 73 8 69 71 8 36 7 3 70 71 8 72 74 8 73 74 8 37 8 5 40 9 6 $$$$