HMDB0060020 RDKit 3D Sinapic acid 4-O-sulfate 32 32 0 0 0 0 0 0 0 0999 V2000 -0.9942 1.6751 3.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 0.8776 2.2246 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 0.2938 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 0.4306 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 -0.1633 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 -0.0290 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 0.6648 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8006 0.7451 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.4177 0.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 0.0981 -0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.9201 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 -1.0952 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 -1.8600 -1.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 -2.4646 -2.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 -0.4683 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 -0.6424 0.4227 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1481 0.3383 -0.2345 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.7518 -0.4092 -1.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2006 0.5944 0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 1.8172 -0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 2.4150 3.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 1.1063 4.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 2.2543 2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 1.0254 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 -0.5193 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9697 1.1729 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -0.7171 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 -1.3938 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 -1.7658 -3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 -2.8813 -3.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 -3.3159 -2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 1.7187 -1.1422 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 1 0 13 14 1 0 12 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 15 3 1 0 1 21 1 0 1 22 1 0 1 23 1 0 4 24 1 0 6 25 1 0 7 26 1 0 10 27 1 0 11 28 1 0 14 29 1 0 14 30 1 0 14 31 1 0 20 32 1 0 M END