HMDB0041747 RDKit 3D Isoferulic acid 3-O-glucuronide 44 45 0 0 0 0 0 0 0 0999 V2000 -1.0967 -3.9924 1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 -2.6692 1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 -2.1608 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -2.9399 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -2.4489 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 -1.1659 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 -0.5835 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2623 -1.1931 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 -0.5346 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6036 -1.1797 -0.4237 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5929 0.7510 -0.9963 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -0.4026 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 -0.8487 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -0.1280 0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 1.1785 -0.3334 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4170 1.9249 0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 2.6113 0.4185 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9924 3.5237 1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0499 4.2033 1.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 3.6892 2.6998 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6431 1.6061 0.0741 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9095 2.1377 0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2596 1.0312 -1.2734 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6220 -0.3058 -1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 1.1963 -1.5755 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5159 2.2622 -2.4262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 -4.6916 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 -4.0826 2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 -4.3351 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 -3.9594 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 -3.0728 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.4484 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2797 -2.2113 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9028 1.0353 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7738 0.6042 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 1.6174 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 3.2200 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 3.0193 3.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 0.7801 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3494 2.0694 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 1.5698 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 -0.6301 -2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4909 0.2815 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 2.7751 -2.1494 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 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 17 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 13 3 1 0 25 15 1 0 1 27 1 0 1 28 1 0 1 29 1 0 4 30 1 0 5 31 1 0 7 32 1 0 8 33 1 0 11 34 1 0 12 35 1 0 15 36 1 6 17 37 1 6 20 38 1 0 21 39 1 1 22 40 1 0 23 41 1 6 24 42 1 0 25 43 1 6 26 44 1 0 M END