HMDB0041708 RDKit 3D Caffeic acid 4-O-sulfate 25 25 0 0 0 0 0 0 0 0999 V2000 5.0102 -0.2859 -1.5633 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6486 0.3104 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5509 1.0342 0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 0.2810 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 -0.4002 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 -0.4832 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 -1.2387 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 -1.3331 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7275 -0.7115 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 -0.8031 0.5796 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2253 0.3122 0.0175 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.8360 1.7146 0.3192 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5061 0.0172 0.7622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 0.1685 -1.6403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 0.0336 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 0.6779 2.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4497 0.1228 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3754 1.9668 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 0.8105 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 -0.9090 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 -1.7359 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 -1.9228 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5279 1.0627 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 0.5898 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 0.7211 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 9 15 1 0 15 16 1 0 15 17 2 0 17 6 1 0 3 18 1 0 4 19 1 0 5 20 1 0 7 21 1 0 8 22 1 0 14 23 1 0 16 24 1 0 17 25 1 0 M END