HMDB0035452 RDKit 3D Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-gl... 119125 0 0 0 0 0 0 0 0999 V2000 6.2659 2.7508 -5.3617 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0427 1.8392 -4.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6887 1.0679 -5.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2272 1.6385 -3.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3990 2.6113 -2.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6413 3.3997 -3.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4224 2.6932 -1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 3.7000 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5754 3.7234 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 2.4984 1.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 2.2143 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 0.8444 1.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 -0.2539 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 -0.3180 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3822 -1.5322 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7380 -1.5795 0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -2.7014 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3027 -2.7045 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 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-4.7175 3.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4099 -3.3981 3.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3929 -3.7558 1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3594 -1.5236 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 -1.4974 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1016 2.9912 2.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 2.2751 3.2827 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8103 4.2887 2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 5.2847 2.7965 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6155 4.8082 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 5.8815 1.6213 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3634 0.9508 -6.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9646 0.5962 -3.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3041 1.7484 -3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9467 4.6789 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 3.5801 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6247 4.0197 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 2.5317 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 0.5893 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1428 -1.5569 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1873 -3.6427 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 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3.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 -1.9403 4.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2889 -1.6395 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3720 -0.2405 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9189 0.7387 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0771 0.6901 3.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3858 -1.9579 3.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8012 -2.2797 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8954 -3.3010 4.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9105 -5.0614 4.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 -4.1804 3.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9628 -4.5903 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -0.5800 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0597 3.2221 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 1.3151 3.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 4.1317 3.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 5.1813 3.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 5.1866 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 6.7083 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 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 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 20 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 34 35 1 0 35 36 2 0 35 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 43 1 0 42 44 1 0 44 45 2 0 32 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 54 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 28 63 1 0 63 64 2 0 11 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 69 9 1 0 64 13 1 0 64 18 1 0 27 21 1 0 50 30 1 0 61 52 1 0 45 39 1 0 3 71 1 0 4 72 1 0 4 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 11 77 1 0 14 78 1 0 16 79 1 0 17 80 1 0 22 81 1 0 23 82 1 0 25 83 1 0 26 84 1 0 27 85 1 0 30 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 37 90 1 0 38 91 1 0 40 92 1 0 41 93 1 0 43 94 1 0 44 95 1 0 45 96 1 0 46 97 1 0 47 98 1 0 48 99 1 0 49100 1 0 50101 1 0 52102 1 0 54103 1 0 55104 1 0 55105 1 0 56106 1 0 57107 1 0 58108 1 0 59109 1 0 60110 1 0 61111 1 0 62112 1 0 63113 1 0 65114 1 0 66115 1 0 67116 1 0 68117 1 0 69118 1 0 70119 1 0 M CHG 1 19 1 M END