HMDB0301662 RDKit 3D Malvidin 3-(6''-acetyl-galactoside) 65 68 0 0 0 0 0 0 0 0999 V2000 0.0928 3.8750 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 4.2063 0.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 3.1912 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 1.8402 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 0.8619 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9414 -0.5401 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7935 -1.4138 -1.1948 O 0 0 0 0 0 3 0 0 0 0 0 0 -2.6610 -2.6840 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 -3.5109 -1.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 -4.8706 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 -5.6593 -2.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 -5.4440 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -4.6581 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 -5.2663 -0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5092 -3.2826 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5724 -2.4657 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 -1.0853 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 -0.2923 0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 -0.5315 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.0803 0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5474 0.1705 1.0317 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7737 0.0983 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 1.1283 -0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8241 2.4491 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8308 3.5414 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 2.7853 0.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 -0.9201 2.0771 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7713 -2.1643 1.5003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 -0.8001 3.0824 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3345 -2.0576 3.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 -0.1303 2.4908 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5068 1.2236 2.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 1.2647 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9176 2.5518 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1066 2.9521 -1.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9176 1.9134 -2.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0987 3.5218 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 4.8700 -0.8787 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 4.7895 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 3.3020 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 3.2463 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 1.6670 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4922 -3.0378 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3943 -5.8205 -3.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 -6.5095 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 -4.8338 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 -2.9034 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 -1.6160 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 1.1220 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6933 0.1488 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8157 -0.8947 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4482 3.2183 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 3.7409 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2243 4.4573 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 -0.7588 2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 -2.4001 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -0.1768 3.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 -2.7300 3.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -0.5800 3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 1.3863 3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1356 0.4911 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3013 1.3167 -3.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1847 1.1879 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8537 2.2782 -2.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3447 5.1609 -1.3105 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 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 2 0 21 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 5 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 34 37 2 0 37 38 1 0 37 3 1 0 17 6 1 0 31 19 1 0 15 8 1 0 1 39 1 0 1 40 1 0 1 41 1 0 4 42 1 0 9 43 1 0 11 44 1 0 12 45 1 0 14 46 1 0 16 47 1 0 19 48 1 0 21 49 1 1 22 50 1 0 22 51 1 0 25 52 1 0 25 53 1 0 25 54 1 0 27 55 1 1 28 56 1 0 29 57 1 1 30 58 1 0 31 59 1 1 32 60 1 0 33 61 1 0 36 62 1 0 36 63 1 0 36 64 1 0 38 65 1 0 M CHG 1 7 1 M END