HMDB0033682 RDKit 3D Pelargonidin 3-galactoside 52 55 0 0 0 0 0 0 0 0999 V2000 3.3102 -1.7024 -1.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9493 -0.5072 -1.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7012 0.5291 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 0.8564 -0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 0.0226 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 0.5447 0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8515 -0.0105 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 -1.3563 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -1.8714 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 -3.1804 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 -4.0163 -1.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 -3.7431 -1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6622 -3.0027 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9292 -3.5432 -1.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 -1.6981 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 -1.1238 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 0.1156 -0.2249 O 0 0 0 0 0 3 0 0 0 0 0 0 -2.0230 0.7015 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 2.0928 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 2.8700 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 4.1915 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4027 4.7806 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 6.1014 1.6535 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 3.9784 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 2.6866 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 0.0668 1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 -0.4954 2.4767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 -0.7156 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 -0.9402 2.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 0.1050 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5530 -0.6421 -0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 -2.5016 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 -0.7040 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6071 -0.1252 -2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 1.4609 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -1.0239 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 -1.9300 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 -3.8309 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6044 -4.7855 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4712 -4.0013 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4444 -1.1046 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 2.4652 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 4.7756 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 6.8538 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4796 4.4011 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2176 2.1264 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 1.1075 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 -1.4253 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2980 -1.6609 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 -1.9307 2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7872 1.0244 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3657 -0.2854 0.3902 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 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 5 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 3 1 0 18 7 1 0 25 19 1 0 16 9 1 0 1 32 1 0 2 33 1 0 2 34 1 0 3 35 1 0 5 36 1 0 8 37 1 0 11 38 1 0 12 39 1 0 14 40 1 0 15 41 1 0 20 42 1 0 21 43 1 0 23 44 1 0 24 45 1 0 25 46 1 0 26 47 1 0 27 48 1 0 28 49 1 0 29 50 1 0 30 51 1 0 31 52 1 0 M CHG 1 17 1 M END