HMDB0041765 RDKit 3D Peonidin 3-sambubioside 5-glucoside 94 99 0 0 0 0 0 0 0 0999 V2000 4.6080 3.8099 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0929 4.5789 0.8179 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 4.5064 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 3.6033 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 3.5600 1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4738 2.6540 1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 2.9665 1.4859 O 0 0 0 0 0 3 0 0 0 0 0 0 -2.7781 2.2916 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 2.7045 1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1487 1.9478 1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4157 2.3047 1.9042 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 0.8186 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 0.3656 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 -0.7508 -0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6806 -1.6079 -1.0180 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4986 -2.7909 -0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5058 -3.6755 -0.6011 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7012 -4.7288 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6949 -5.6240 0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 -4.2799 -1.9438 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0834 -5.2402 -2.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1728 -3.1710 -2.9470 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4444 -3.6069 -4.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5791 -1.8806 -2.5049 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2306 -0.8411 -3.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 1.1596 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4594 0.7768 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 1.5222 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 1.1729 -0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 0.3296 -1.0059 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4181 -0.5010 -1.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9139 -0.8593 -2.8121 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2007 -1.2906 -3.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 -1.6251 -4.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8843 -1.9838 -2.5616 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5253 -2.3387 -3.7702 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -1.7399 -1.4553 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8742 -2.9490 -0.6996 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 -0.5691 -0.5522 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6569 0.1232 -0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 0.0065 1.2236 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2958 1.1599 1.8753 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7556 0.7016 3.0933 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3853 1.7809 3.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8265 1.1995 5.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7664 -0.3664 2.6820 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0104 0.2184 2.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2886 -0.7513 1.3051 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1492 -2.1084 1.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 4.4745 2.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2723 5.3684 2.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 5.3965 2.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4468 6.2999 2.8477 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3714 4.2176 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 2.7684 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7339 3.7427 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1241 2.9445 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1125 3.5887 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9601 2.9143 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9324 0.2641 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6650 -1.2084 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4495 -3.0780 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 -5.2681 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9247 -4.1773 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4081 -5.1771 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1392 -4.7343 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8445 -6.1508 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2283 -3.0463 -3.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 -4.5282 -4.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4925 -1.7885 -2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7508 0.0043 -2.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 -0.1393 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7103 0.9150 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 0.0079 -3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 -0.4496 -3.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 -2.2008 -3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -0.8355 -5.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -2.8827 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -2.0264 -3.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8696 -1.6981 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 -2.7455 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -1.0637 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 -0.6465 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9486 0.1956 3.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 2.4734 4.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1715 2.3150 3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4612 0.4735 4.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7220 -1.2189 3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9918 0.8988 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 -0.3032 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3856 -2.4021 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 4.4935 2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 6.0775 3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 6.9522 3.5825 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 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 13 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 32 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 43 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 5 50 2 0 50 51 1 0 51 52 2 0 52 53 1 0 52 3 1 0 28 6 1 0 39 30 1 0 48 41 1 0 26 8 1 0 24 15 1 0 1 54 1 0 1 55 1 0 1 56 1 0 4 57 1 0 9 58 1 0 11 59 1 0 12 60 1 0 15 61 1 6 17 62 1 6 18 63 1 0 18 64 1 0 19 65 1 0 20 66 1 1 21 67 1 0 22 68 1 6 23 69 1 0 24 70 1 6 25 71 1 0 27 72 1 0 30 73 1 6 32 74 1 6 33 75 1 0 33 76 1 0 34 77 1 0 35 78 1 1 36 79 1 0 37 80 1 6 38 81 1 0 39 82 1 1 41 83 1 1 43 84 1 1 44 85 1 0 44 86 1 0 45 87 1 0 46 88 1 1 47 89 1 0 48 90 1 6 49 91 1 0 50 92 1 0 51 93 1 0 53 94 1 0 M CHG 1 7 1 M END