HMDB0301993 RDKit 3D Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside 122128 0 0 0 0 0 0 0 0999 V2000 12.2373 0.4263 -2.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2748 0.0630 -1.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8355 -0.5228 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5003 -0.7154 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0876 -1.2993 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6615 -1.4603 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1169 -2.0009 2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7212 -2.1807 2.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3758 -2.7247 3.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 -1.8123 1.5473 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 -1.9943 1.8668 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7485 -0.6083 2.2261 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6392 -0.0064 3.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 -0.8780 2.6995 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 -1.0344 1.5549 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1626 0.2688 1.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 0.4949 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1463 -0.2856 0.6302 C 0 0 1 0 0 0 0 0 0 0 0 0 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2.4622 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3420 3.0107 -0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9512 3.2759 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6690 2.7543 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6546 3.5263 -0.3394 O 0 0 0 0 0 3 0 0 0 0 0 0 -4.3812 3.1644 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 4.1963 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8386 5.5076 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 6.5943 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 7.8595 0.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 8.0386 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 6.4306 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 7.5521 -0.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 5.1744 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 5.0169 -0.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 3.7854 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 4.0884 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 -0.5647 -1.2769 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0011 -1.7569 -1.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 -0.9338 -1.5935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5539 -0.9404 -2.9476 O 0 0 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0 0 0 0 0 0 0 0 0 0 0 -4.8910 5.6621 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0626 9.1086 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5381 7.7743 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2240 7.4332 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 8.4714 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 4.0386 -1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 3.2333 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 3.2259 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6438 3.0898 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 0.1407 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -2.5368 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6303 -1.9267 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 -1.8961 -3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 1.0646 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 0.8308 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 -0.8984 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 -2.9169 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 -3.3165 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0953 -3.8406 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7899 -2.1197 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1870 -1.7648 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4647 -0.2691 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 29 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 25 38 1 0 38 39 2 0 39 40 1 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 48 49 1 0 47 50 2 0 50 51 1 0 50 52 1 0 52 53 1 0 53 54 1 0 52 55 2 0 20 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 15 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 5 66 2 0 66 67 1 0 67 68 2 0 68 69 1 0 68 3 1 0 64 11 1 0 60 18 1 0 44 22 1 0 55 45 1 0 42 24 1 0 36 27 1 0 1 70 1 0 1 71 1 0 1 72 1 0 4 73 1 0 6 74 1 0 7 75 1 0 11 76 1 1 12 77 1 6 13 78 1 0 13 79 1 0 13 80 1 0 15 81 1 1 17 82 1 0 17 83 1 0 18 84 1 6 20 85 1 1 23 86 1 0 27 87 1 1 29 88 1 1 30 89 1 0 30 90 1 0 31 91 1 0 32 92 1 6 33 93 1 0 34 94 1 1 35 95 1 0 36 96 1 1 37 97 1 0 38 98 1 0 40 99 1 0 41100 1 0 46101 1 0 49102 1 0 49103 1 0 49104 1 0 51105 1 0 54106 1 0 54107 1 0 54108 1 0 55109 1 0 56110 1 6 57111 1 0 58112 1 1 59113 1 0 60114 1 1 61115 1 0 62116 1 6 63117 1 0 64118 1 6 65119 1 0 66120 1 0 67121 1 0 69122 1 0 M CHG 1 43 1 M END