HMDB0038822 RDKit 3D Malvidin 3-(6-malonylglucoside) 5-glucoside 89 93 0 0 0 0 0 0 0 0999 V2000 -0.5955 9.2735 1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 8.2181 1.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 7.0880 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 5.9182 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 4.7105 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 3.5698 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 3.7917 -0.0474 O 0 0 0 0 0 3 0 0 0 0 0 0 -2.3689 2.9257 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 3.2910 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5700 2.3394 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8895 2.6976 -1.3414 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1722 1.0288 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8778 0.6243 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 -0.6390 -1.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0425 -1.7938 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -2.3891 -0.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 -3.6150 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3051 -4.0344 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8003 -4.1622 1.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 -4.6088 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 -5.8069 -1.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9203 -4.0373 -1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4403 -4.9869 -2.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 -2.7693 -2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 -3.0757 -3.5946 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 1.6133 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 1.2874 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 2.2843 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5178 1.9395 0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 0.7454 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2205 -0.1180 1.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -1.4051 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9638 -2.4411 1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 -3.7097 0.9873 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 -4.8911 1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -4.9331 2.8951 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -6.1617 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -7.3229 1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -7.1138 2.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3943 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0 -4.6483 -3.5179 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1650 -3.3309 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6554 -5.0645 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3044 -3.6431 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9305 -4.8482 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1391 -6.3133 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -3.8934 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8006 -5.6173 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 -2.2785 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0415 -3.8717 -3.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 0.2622 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 0.1518 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -1.4530 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 -2.2896 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 -2.4624 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 -6.1439 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -6.2216 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 -9.2004 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 -2.5894 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4022 -1.8862 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0587 -0.5805 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 -0.5566 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 1.5130 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 1.0660 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 3.7713 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8412 4.5924 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4596 4.1007 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3904 3.8043 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8479 8.0507 1.8036 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 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 32 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 5 47 2 0 47 48 1 0 48 49 1 0 49 50 1 0 48 51 2 0 51 52 1 0 51 3 1 0 28 6 1 0 45 30 1 0 26 8 1 0 24 15 1 0 1 53 1 0 1 54 1 0 1 55 1 0 4 56 1 0 9 57 1 0 11 58 1 0 12 59 1 0 15 60 1 0 17 61 1 0 18 62 1 0 18 63 1 0 19 64 1 0 20 65 1 0 21 66 1 0 22 67 1 0 23 68 1 0 24 69 1 0 25 70 1 0 27 71 1 0 30 72 1 0 32 73 1 0 33 74 1 0 33 75 1 0 37 76 1 0 37 77 1 0 40 78 1 0 41 79 1 0 42 80 1 0 43 81 1 0 44 82 1 0 45 83 1 0 46 84 1 0 47 85 1 0 50 86 1 0 50 87 1 0 50 88 1 0 52 89 1 0 M CHG 1 7 1 M END