HMDB0059977 RDKit 3D 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate 38 38 0 0 0 0 0 0 0 0999 V2000 1.3310 0.1214 1.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -0.5414 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 -0.8926 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 -0.3751 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 1.1095 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5287 1.7183 -2.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 1.4647 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 0.8569 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 1.5747 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7835 1.0531 1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 -0.1893 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2284 -0.7014 2.5546 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 -0.9160 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6689 -2.1627 0.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 -0.3673 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2034 -0.9528 0.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8109 -0.6282 1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -1.1936 1.8934 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 -0.5011 0.5834 S 0 0 0 0 0 6 0 0 0 0 0 0 6.2757 0.9079 1.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1627 -1.2862 0.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9697 -0.4801 -0.7934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 -0.5375 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -2.0100 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 -0.7052 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 -0.8655 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.4708 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 2.6828 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 1.1920 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8206 2.5802 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 2.5473 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0137 1.6063 2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6491 -1.6093 2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4368 -2.6677 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 -0.9501 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -1.1206 2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 0.4473 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 0.3207 -1.3507 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 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 15 8 1 0 3 23 1 0 3 24 1 0 4 25 1 0 4 26 1 0 5 27 1 0 6 28 1 0 7 29 1 0 7 30 1 0 9 31 1 0 10 32 1 0 12 33 1 0 14 34 1 0 15 35 1 0 17 36 1 0 17 37 1 0 22 38 1 0 M END