HMDB0035450 RDKit 3D Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-gl... 111117 0 0 0 0 0 0 0 0999 V2000 -4.1909 3.4472 -0.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 3.4568 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 4.6962 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 5.8704 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8546 7.0887 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 7.1568 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 8.3183 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 9.5300 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 10.7076 -0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 9.4642 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 8.3070 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 2.2864 -1.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 1.0489 -1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0616 0.0232 -1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 -0.0077 -1.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -0.6430 -1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 -0.2516 -1.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 0.4132 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 0.4528 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 1.1542 2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 1.2191 3.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 0.5818 3.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5104 0.5544 3.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6399 0.4769 3.1847 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3930 -0.6357 3.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1396 -1.3509 1.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 -1.7028 1.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3913 -1.5763 4.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8482 -2.8300 3.7913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 -1.7693 4.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 -2.7589 4.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 -0.5276 4.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 -0.8669 4.8795 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 1.9338 4.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 2.5725 4.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 3.2999 5.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 2.4944 3.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 1.7793 2.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 1.7086 1.3705 O 0 0 0 0 0 3 0 0 0 0 0 0 2.6704 1.0555 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 1.0624 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 0.5230 -1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 0.5728 -2.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0199 1.1907 -2.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1338 1.2594 -3.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0131 1.7402 -1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9513 1.7015 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 -2.0894 -1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 -2.9332 -1.9896 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 -3.7577 -2.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3761 -4.6368 -3.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 -5.7718 -3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 -6.8827 -4.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 -7.2066 -3.8828 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 -5.4239 -3.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -6.1651 -4.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 -3.9529 -3.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 -3.7236 -4.8999 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -3.1022 -2.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6995 -2.8447 -1.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5572 -2.3889 -2.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -2.7416 -3.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 -1.3535 -2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5286 -1.3678 -3.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 4.6036 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 5.9188 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 6.2282 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 8.3530 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 10.6872 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 10.4060 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4901 8.3279 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 1.0980 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 0.8332 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6138 0.3999 -2.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 -0.1227 -2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 -0.0542 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 1.5361 4.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4732 -0.2874 3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3719 -0.6290 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8380 -2.2073 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 -2.6126 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1169 -1.2365 5.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8621 -3.5088 4.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -2.2716 5.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 -3.5877 4.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3882 -0.1153 5.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 -1.0876 3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 1.9887 5.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 4.2924 5.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1582 2.9932 3.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 0.0363 -2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 0.1157 -3.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8447 0.5553 -3.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9413 2.2349 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0093 2.1606 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4636 -2.2898 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 -4.5095 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0407 -6.1465 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 -6.5204 -5.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 -7.7591 -3.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 -6.4197 -3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 -5.7860 -2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 -5.5406 -5.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7645 -3.6459 -3.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 -2.7759 -5.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 -2.1482 -3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 -2.8529 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 -3.3252 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -3.5081 -3.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 -1.5739 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1635 -1.0928 -4.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 2 12 1 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 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 21 34 1 0 34 35 2 0 35 36 1 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 43 44 2 0 44 45 1 0 44 46 1 0 46 47 2 0 16 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 52 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 48 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 11 5 1 0 63 14 1 0 40 18 1 0 47 41 1 0 59 50 1 0 38 20 1 0 32 23 1 0 3 65 1 0 4 66 1 0 6 67 1 0 7 68 1 0 9 69 1 0 10 70 1 0 11 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 16 75 1 0 19 76 1 0 23 77 1 0 25 78 1 0 26 79 1 0 26 80 1 0 27 81 1 0 28 82 1 0 29 83 1 0 30 84 1 0 31 85 1 0 32 86 1 0 33 87 1 0 34 88 1 0 36 89 1 0 37 90 1 0 42 91 1 0 43 92 1 0 45 93 1 0 46 94 1 0 47 95 1 0 48 96 1 0 50 97 1 0 52 98 1 0 53 99 1 0 53100 1 0 54101 1 0 55102 1 0 56103 1 0 57104 1 0 58105 1 0 59106 1 0 60107 1 0 61108 1 0 62109 1 0 63110 1 0 64111 1 0 M CHG 1 39 1 M END