HMDB0035453 RDKit 3D Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoy... 123129 0 0 0 0 0 0 0 0999 V2000 8.1067 -6.3705 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0467 -6.0192 0.5235 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7160 -5.1739 1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4267 -4.6402 1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0368 -3.8019 2.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -3.2003 2.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 -3.3021 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 -2.7103 1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 -2.8897 0.9442 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 -1.9422 2.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 -1.3922 2.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 -0.3606 1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 0.2100 1.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 1.5733 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6431 1.8709 0.5426 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7651 2.1664 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 1.0945 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 1.3304 -1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1242 0.3147 -2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 -0.9340 -2.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1318 -1.9908 -2.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3213 -2.2930 -2.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2650 -3.0875 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6676 -3.4845 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5898 -4.2900 0.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7539 -4.8161 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8508 -4.5484 0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6975 -5.6605 2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0785 -6.1487 2.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1778 -6.8517 3.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1936 -5.8576 1.7457 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 -4.3211 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9815 -5.2002 -2.3485 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -3.8986 -1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4635 -3.1725 -0.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 -3.1008 -3.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 -3.9981 -4.0737 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2979 0.5861 -2.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8833 1.8356 -2.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0628 2.0884 -3.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3009 2.8439 -2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1173 2.5928 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5336 3.5098 -0.6739 O 0 0 0 0 0 3 0 0 0 0 0 0 -2.3964 3.3756 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 4.5625 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 5.8247 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 6.9756 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2763 6.9260 2.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9145 8.0994 2.7616 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 5.7178 2.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 4.5412 1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 1.7546 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 2.9411 -0.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 3.0294 -1.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 3.8019 -1.8402 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 4.9938 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3858 5.6748 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2728 6.8792 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 5.8867 -1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 6.3496 -3.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 5.1894 -1.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 5.8720 -2.9847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9245 3.7881 -2.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 3.8824 -3.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 1.5340 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 2.7064 1.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 0.7114 2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 0.0861 2.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0098 -3.5009 3.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2768 -4.0349 3.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6665 -4.8795 2.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9642 -5.3919 2.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6517 -6.8865 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6013 -5.4900 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 -7.0451 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 -4.9257 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4923 -2.6190 3.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 -3.8965 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8684 -2.1173 2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -0.8473 3.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1087 -0.7010 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 2.0957 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 0.1346 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4569 -1.5414 -3.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 -2.4973 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2007 -2.5435 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2843 -3.8795 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1183 -6.6087 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2335 -5.1690 2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7825 -6.6032 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4064 -4.8612 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3313 -5.9112 -2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4571 -4.8371 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 -3.2342 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 -2.8047 -3.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0376 -4.2272 -4.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7624 -0.2206 -3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9827 1.9574 -3.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7246 3.8399 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 5.8367 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 7.9522 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6099 8.3282 3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 5.6723 3.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 3.6198 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 0.9246 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 2.0821 -2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 4.7429 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8626 5.9594 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1331 5.0562 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4210 6.9789 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 6.7961 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 7.0986 -3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 5.2637 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 6.7441 -3.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 3.2593 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8146 3.1601 -4.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 0.8914 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6634 2.5832 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 1.2480 3.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 0.0079 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7091 -2.8341 4.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0222 -3.7962 4.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2061 -5.9916 1.6830 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 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 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 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 23 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 19 38 1 0 38 39 2 0 39 40 1 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 49 1 0 48 50 1 0 50 51 2 0 14 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 56 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 52 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 5 69 2 0 69 70 1 0 70 71 2 0 71 72 1 0 71 3 1 0 67 12 1 0 44 16 1 0 51 45 1 0 63 54 1 0 42 18 1 0 36 21 1 0 1 73 1 0 1 74 1 0 1 75 1 0 4 76 1 0 6 77 1 0 7 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 14 82 1 0 17 83 1 0 21 84 1 0 23 85 1 0 24 86 1 0 24 87 1 0 28 88 1 0 28 89 1 0 31 90 1 0 32 91 1 0 33 92 1 0 34 93 1 0 35 94 1 0 36 95 1 0 37 96 1 0 38 97 1 0 40 98 1 0 41 99 1 0 46100 1 0 47101 1 0 49102 1 0 50103 1 0 51104 1 0 52105 1 0 54106 1 0 56107 1 0 57108 1 0 57109 1 0 58110 1 0 59111 1 0 60112 1 0 61113 1 0 62114 1 0 63115 1 0 64116 1 0 65117 1 0 66118 1 0 67119 1 0 68120 1 0 69121 1 0 70122 1 0 72123 1 0 M CHG 1 43 1 M END