HMDB0301886 RDKit 3D Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside) 104110 0 0 0 0 0 0 0 0999 V2000 7.7181 -1.4676 2.7788 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0660 -1.1123 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -0.8249 0.6881 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7085 -0.9150 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 -0.5213 -0.3274 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6477 -0.5750 -0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 -0.3092 -1.2169 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8229 0.5270 -0.8659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 -0.0358 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4886 0.9339 -0.8874 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7165 0.5687 -1.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7691 0.6053 -0.2942 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9313 -0.6161 0.1808 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -1.8144 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 -2.4927 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5677 -3.7738 1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 -4.4295 2.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -3.7576 3.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 -5.7212 3.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -6.3906 2.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 -7.7083 3.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 -5.7403 1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 -4.4320 1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4876 -3.8255 0.5246 O 0 0 0 0 0 3 0 0 0 0 0 0 -4.3371 -2.5626 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3946 -2.1432 -0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8185 -0.8600 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7777 -0.4571 -1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3329 -1.3713 -2.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2961 -0.9633 -3.6474 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9227 -2.6823 -2.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4387 -3.6651 -3.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9657 -3.0577 -1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 1.7509 0.6494 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5283 2.8255 0.1753 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5395 3.1702 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3391 4.3557 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5479 5.4944 0.4359 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9858 6.2264 -0.6363 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9497 7.0364 -1.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3757 5.1717 -1.6438 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3159 5.6483 -2.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9737 4.1018 -0.7581 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7430 2.8279 -1.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 2.3529 0.8341 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2346 3.0175 2.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 1.3605 0.5478 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1694 0.3332 1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 0.4831 -2.2698 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4672 -0.3146 -3.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4276 1.5629 -1.5205 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5153 2.1651 -0.6435 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4896 0.8602 -0.6826 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6742 0.8000 -1.4521 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4816 -0.9926 1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4792 -1.2823 2.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8279 -1.1645 1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1817 -0.7666 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5203 -0.6524 0.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1896 -0.4750 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8681 -0.5916 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 -1.9453 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3982 -0.1901 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3313 -1.2619 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -1.2207 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 -1.0138 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -0.2288 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 1.8673 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6375 0.8658 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5107 -1.9810 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -4.1490 3.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 -6.2460 3.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 -8.4871 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7595 -6.2619 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4400 -0.1343 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1006 0.5671 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7137 -1.6135 -4.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1225 -3.5421 -4.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6547 -4.0796 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 1.5053 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2548 2.3024 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1503 3.2944 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0846 4.5654 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8589 6.8280 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1486 6.9607 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4784 4.7723 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0721 6.5889 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0819 4.3202 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0808 2.7560 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 3.1691 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 2.6206 2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 1.9367 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 0.6040 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 1.0311 -2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 0.1424 -3.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 2.2460 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 1.7269 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 1.4764 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2928 1.4747 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1476 -1.5924 3.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5904 -1.3951 2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9818 -1.4724 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5224 -0.1608 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1108 -0.3606 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 2 0 12 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 34 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 7 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 2 55 1 0 55 56 2 0 56 57 1 0 57 58 2 0 58 59 1 0 58 60 1 0 60 61 2 0 53 5 1 0 61 55 1 0 47 10 1 0 25 14 1 0 33 26 1 0 43 37 1 0 23 16 1 0 4 62 1 0 4 63 1 0 5 64 1 6 7 65 1 6 9 66 1 0 9 67 1 0 10 68 1 6 12 69 1 6 15 70 1 0 18 71 1 0 19 72 1 0 21 73 1 0 22 74 1 0 27 75 1 0 28 76 1 0 30 77 1 0 32 78 1 0 33 79 1 0 34 80 1 1 36 81 1 0 36 82 1 0 37 83 1 0 39 84 1 1 40 85 1 0 41 86 1 6 42 87 1 0 43 88 1 1 44 89 1 0 45 90 1 6 46 91 1 0 47 92 1 6 48 93 1 0 49 94 1 6 50 95 1 0 51 96 1 6 52 97 1 0 53 98 1 1 54 99 1 0 56100 1 0 57101 1 0 59102 1 0 60103 1 0 61104 1 0 M CHG 1 24 1 M END