HMDB0061117 RDKit 3D 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate 27 27 0 0 0 0 0 0 0 0999 V2000 2.7011 -0.1248 -1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3598 -0.4334 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 -0.3129 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 0.2026 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 0.3455 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7718 1.5166 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 1.6461 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 2.8493 1.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 0.5675 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 -0.6146 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3097 -1.6906 -0.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 -0.7642 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 -0.8866 0.9873 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 -0.9999 0.4298 S 0 0 0 0 0 6 0 0 0 0 0 0 5.8324 -0.6256 1.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2444 -2.3973 -0.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 0.0507 -0.8528 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 0.3800 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 -1.3347 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 -0.4818 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 1.2265 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0783 2.3359 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 3.6179 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9698 0.6419 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 -2.5649 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 -1.6916 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1485 -0.4576 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 12 5 1 0 3 18 1 0 3 19 1 0 4 20 1 0 4 21 1 0 6 22 1 0 8 23 1 0 9 24 1 0 11 25 1 0 12 26 1 0 17 27 1 0 M END