HMDB0240538 RDKit 3D Isovanillic acid glucuronide 40 41 0 0 0 0 0 0 0 0999 V2000 7.1096 -0.1010 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0344 0.0024 1.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7527 -0.0391 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 -0.1753 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 -0.2116 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 -0.1119 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 -0.1500 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 -0.2737 -2.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 -0.0503 -0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 -0.0733 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 1.1040 0.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 1.2111 -0.2753 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0288 2.5231 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 2.8190 -0.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 3.4334 0.8247 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 0.0957 0.2402 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6004 0.1802 -0.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7669 -1.2349 -0.0766 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4834 -2.2566 0.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3241 -1.2191 0.4117 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6931 -2.4266 0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 0.0240 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6945 0.0593 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9572 0.1964 2.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0933 -0.0136 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 0.6100 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0436 -1.1318 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3109 -0.2537 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 -0.3215 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8012 -0.1828 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 1.1697 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 4.4217 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5368 0.1633 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3812 0.2633 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7541 -1.3731 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8508 -2.8936 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 -0.9627 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 -3.1928 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 0.1020 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 0.2703 3.3794 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 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 6 22 1 0 22 23 2 0 23 24 1 0 23 3 1 0 20 10 1 0 1 25 1 0 1 26 1 0 1 27 1 0 4 28 1 0 5 29 1 0 10 30 1 0 12 31 1 6 15 32 1 0 16 33 1 1 17 34 1 0 18 35 1 6 19 36 1 0 20 37 1 1 21 38 1 0 22 39 1 0 24 40 1 0 M END