HMDB0041159 RDKit 3D Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galact... 91 96 0 0 0 0 0 0 0 0999 V2000 7.7315 0.4148 -2.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0992 -0.8373 -2.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -1.0271 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3278 0.0531 -1.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 -0.0309 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6837 1.1531 -0.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 1.1263 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 0.3582 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 0.3455 -0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 0.1305 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 -0.3005 0.1584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 -1.5841 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 -2.2766 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 -3.5439 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 -4.3012 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 -3.8648 -1.1059 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 -5.5559 -2.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 -5.9733 -2.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 -7.2398 -3.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 -5.1974 -2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 -3.9462 -1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3881 -3.2210 -1.3406 O 0 0 0 0 0 3 0 0 0 0 0 0 -3.3707 -2.0114 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -1.3587 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9003 -0.2306 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1958 0.2991 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2762 -0.2987 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5620 0.2286 -0.3182 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0252 -1.4468 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1222 -2.0459 -1.7449 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7597 -1.9488 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 1.3303 1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 1.6060 1.9956 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 2.9135 1.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7574 3.4680 2.9768 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7392 4.8302 2.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 5.3940 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 5.8352 1.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8281 4.5563 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 4.9670 -0.5927 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5841 3.0520 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2326 2.5887 -0.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 1.0701 2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 -0.0106 3.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 0.7242 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 1.8354 1.8073 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1467 0.0022 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8665 1.2271 1.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1939 -1.0869 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9205 -0.9268 2.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1052 -0.9206 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0374 -1.9215 0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5302 0.5107 -2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8616 -1.6392 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4414 -0.7645 -3.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -2.0107 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 -0.9288 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 2.1271 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 0.5520 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8482 -0.7112 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 -0.7771 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 -1.9323 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5112 -2.9942 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 -6.1520 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -7.1982 -4.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 -5.5956 -2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0850 0.2403 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2975 1.1958 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3407 -0.2503 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9301 -2.9011 -2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6622 -2.8691 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 2.2023 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 3.5235 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4680 5.1714 3.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 5.2403 3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 6.3315 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 6.7534 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9190 4.7711 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 5.9276 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 2.6349 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 2.4879 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6002 1.9345 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 0.2079 4.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -0.0765 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 2.6119 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 -0.0180 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5556 1.2573 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6427 -2.0436 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 -0.5918 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4858 0.1035 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7727 -2.7330 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 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 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 2 0 10 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 32 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 5 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 51 3 1 0 45 8 1 0 23 12 1 0 31 24 1 0 41 34 1 0 21 14 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 5 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 10 61 1 0 13 62 1 0 16 63 1 0 17 64 1 0 19 65 1 0 20 66 1 0 25 67 1 0 26 68 1 0 28 69 1 0 30 70 1 0 31 71 1 0 32 72 1 0 34 73 1 0 36 74 1 0 36 75 1 0 37 76 1 0 38 77 1 0 39 78 1 0 40 79 1 0 41 80 1 0 42 81 1 0 43 82 1 0 44 83 1 0 45 84 1 0 46 85 1 0 47 86 1 0 48 87 1 0 49 88 1 0 50 89 1 0 51 90 1 0 52 91 1 0 M CHG 1 22 1 M END