HMDB0240449 RDKit 3D 3,5-Dihydroxycinnamic acid sulfate 25 25 0 0 0 0 0 0 0 0999 V2000 4.7942 0.0200 0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 -0.7100 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 -1.7676 -1.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6064 -0.4630 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 0.5441 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 0.8540 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2397 1.9250 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1032 2.2059 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 3.2959 1.8166 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 1.4258 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 0.3727 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 -0.4268 -1.1494 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -1.8009 -0.4409 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.2767 -2.2998 0.6995 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 -1.4081 0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2458 -3.0444 -1.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 0.0961 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 -2.6534 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 -1.1352 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 1.1865 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 2.5047 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7709 3.0847 2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0459 1.6715 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 -2.7052 -2.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -0.7723 -1.0041 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 1 0 8 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 11 17 2 0 17 6 1 0 3 18 1 0 4 19 1 0 5 20 1 0 7 21 1 0 9 22 1 0 10 23 1 0 16 24 1 0 17 25 1 0 M END