HMDB0302469 RDKit 3D Vanillic acid 4-beta-D-glucoside 41 42 0 0 0 0 0 0 0 0999 V2000 3.8110 1.1547 -2.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6763 0.8438 -1.7976 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 0.4088 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8562 0.2463 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8436 -0.1912 1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 -0.3565 2.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 -0.7524 3.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3002 -0.0773 1.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 -0.4577 2.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 -0.2856 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 0.1449 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 0.3110 -0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 0.1238 -0.2383 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6175 -0.8958 -0.9962 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 -1.2126 -0.2890 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3538 -2.5419 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5017 -2.7638 0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 -0.0810 -0.4608 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9728 -0.4703 0.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 1.1055 0.3177 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0191 2.2158 0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 1.3988 -0.3004 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1535 2.3341 0.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 1.5423 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 1.9170 -3.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1039 0.2389 -3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8131 0.4439 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5017 -0.5344 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 -0.8007 3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 -0.5192 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 -0.2268 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 -1.2583 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 -3.3786 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 -2.5588 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2419 -2.7888 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 0.2599 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5718 -0.7130 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0526 0.8597 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2309 2.3031 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 1.7746 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 3.2379 0.1194 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 6 8 1 0 5 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 11 3 1 0 22 13 1 0 1 24 1 0 1 25 1 0 1 26 1 0 4 27 1 0 8 28 1 0 9 29 1 0 10 30 1 0 13 31 1 1 15 32 1 1 16 33 1 0 16 34 1 0 17 35 1 0 18 36 1 6 19 37 1 0 20 38 1 1 21 39 1 0 22 40 1 6 23 41 1 0 M END