HMDB0059971 RDKit 3D 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide 50 51 0 0 0 0 0 0 0 0999 V2000 -1.2982 1.9334 -0.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0107 0.7553 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 0.3348 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2727 1.5525 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 1.2687 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 0.7814 1.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2302 0.3871 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6664 0.0684 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 -1.0506 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3136 -1.4155 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3192 -0.6350 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6443 -0.9826 -0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9820 0.4826 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9850 1.2695 -1.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 0.8350 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 -0.1737 0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3805 0.0965 -0.0962 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1747 -0.1343 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4905 0.0704 0.6426 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3551 0.4576 1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5653 0.6758 1.5808 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8234 0.5774 3.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9787 -1.2011 -0.0241 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0530 -0.9538 -0.8771 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8641 -1.7678 -0.8453 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1850 -2.7447 -0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 -0.7522 -1.2744 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3336 0.0746 -2.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 -0.4026 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 -0.1003 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 2.0187 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 2.3370 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 2.2474 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 0.5967 2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 -0.5567 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 0.9835 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 -1.6794 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5608 -2.2979 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8970 -1.8063 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7574 2.0975 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4332 1.7267 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5076 1.1825 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5728 0.9002 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2319 1.3705 3.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2706 -1.9253 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7120 -0.7915 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2131 -2.2891 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2209 -2.5308 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 -1.3155 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5396 0.4251 -2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 19 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 15 8 1 0 27 17 1 0 3 29 1 0 3 30 1 0 4 31 1 0 4 32 1 0 5 33 1 0 6 34 1 0 7 35 1 0 7 36 1 0 9 37 1 0 10 38 1 0 12 39 1 0 14 40 1 0 15 41 1 0 17 42 1 6 19 43 1 6 22 44 1 0 23 45 1 1 24 46 1 0 25 47 1 6 26 48 1 0 27 49 1 6 28 50 1 0 M END