HMDB0030684 RDKit 3D Cyanidin 3-glucoside 53 56 0 0 0 0 0 0 0 0999 V2000 4.5517 -2.7912 0.5037 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 -2.6175 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5286 -1.2690 -0.9493 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3898 -1.3454 -0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 -0.1090 -0.1403 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4597 -0.1533 0.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 0.1894 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8085 0.7158 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 1.0650 -2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 1.5830 -3.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9653 1.7433 -4.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 1.9355 -3.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5084 1.7586 -3.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7511 2.1206 -3.6164 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4269 1.2445 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 0.8986 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0541 0.4069 -0.0739 O 0 0 0 0 0 3 0 0 0 0 0 0 -1.9062 0.0542 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 -0.4713 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 -0.8790 2.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 -1.3883 3.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3485 -1.4776 4.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -1.9730 5.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 -1.0800 3.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 -1.1679 4.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2851 -0.5890 2.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6613 0.8131 0.6489 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9770 1.9402 1.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 1.1179 -0.2216 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7660 1.8600 0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5248 -0.2351 -0.4869 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4704 -0.0512 -1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 -2.4426 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 -3.4283 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 -2.5444 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 -1.1121 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7489 0.2868 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 0.8691 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9532 2.1128 -4.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4198 2.3411 -4.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2961 1.4444 -4.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3231 1.1182 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -0.8282 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 -1.6961 4.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 -2.2767 6.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5352 -0.8765 3.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 -0.2643 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 0.2097 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 2.4846 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 1.6144 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 2.2675 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9376 -0.5704 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2689 -0.5576 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 2 0 5 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 3 1 0 18 7 1 0 26 19 1 0 16 9 1 0 1 33 1 0 2 34 1 0 2 35 1 0 3 36 1 6 5 37 1 6 8 38 1 0 11 39 1 0 12 40 1 0 14 41 1 0 15 42 1 0 20 43 1 0 21 44 1 0 23 45 1 0 25 46 1 0 26 47 1 0 27 48 1 1 28 49 1 0 29 50 1 6 30 51 1 0 31 52 1 1 32 53 1 0 M CHG 1 17 1 M END