HMDB0041733 RDKit 3D Ferulic acid 4-O-glucuronide 44 45 0 0 0 0 0 0 0 0999 V2000 1.8616 1.8309 -2.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 1.2582 -1.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 0.5084 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 0.2769 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3786 -0.4564 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7971 -0.7011 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6703 -0.2129 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 -0.4642 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5178 -1.1508 0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0137 0.0527 -1.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 -0.9835 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -0.7656 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -0.0233 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 0.1977 -0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8176 -0.2466 0.7520 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6363 -1.1076 0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 -1.1694 0.5612 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6456 -2.3760 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8115 -2.5542 0.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0546 -3.2850 -0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 0.1034 0.1343 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9456 0.1154 0.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 1.2611 0.6441 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5252 2.1620 -0.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 0.8918 1.3724 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8243 0.6672 2.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 2.2363 -3.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 1.0032 -3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 2.6444 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 0.7263 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 -1.2857 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4059 0.3870 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1342 1.0447 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.5742 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 -1.2263 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 -0.8444 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 -1.1645 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 -4.2263 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 0.1265 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4946 0.5166 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 1.8354 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 2.7044 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 1.7853 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 1.4825 3.2770 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 7 8 1 0 8 9 2 0 8 10 1 0 5 11 2 0 11 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 6 31 1 0 7 32 1 0 10 33 1 0 11 34 1 0 12 35 1 0 15 36 1 1 17 37 1 1 20 38 1 0 21 39 1 6 22 40 1 0 23 41 1 1 24 42 1 0 25 43 1 1 26 44 1 0 M END