HMDB0240454 RDKit 3D 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate 34 34 0 0 0 0 0 0 0 0999 V2000 -5.2825 -0.7005 -0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8013 0.2194 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3737 0.4722 1.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6490 0.9971 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 0.1965 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 -0.2045 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 -0.9731 1.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -1.0506 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 -0.4311 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -0.6023 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 -0.0469 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 0.6930 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 1.2203 -1.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 0.3636 -1.2495 S 0 0 0 0 0 6 0 0 0 0 0 0 5.0465 -0.9795 -1.8894 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 1.1316 -2.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8967 0.1941 0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 0.8690 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2804 1.6206 1.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 0.3114 1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1183 1.2867 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 1.3647 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5298 1.9308 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 -0.7682 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5293 0.7114 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 0.6942 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 -1.8050 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 -1.3953 1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -1.9891 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 -1.1666 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0992 -0.1980 -2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9164 -0.7732 0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 1.7410 2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 0.4637 2.2424 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 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 12 18 1 0 18 19 1 0 18 20 2 0 20 9 1 0 3 21 1 0 4 22 1 0 4 23 1 0 5 24 1 0 5 25 1 0 6 26 1 0 7 27 1 0 8 28 1 0 8 29 1 0 10 30 1 0 11 31 1 0 17 32 1 0 19 33 1 0 20 34 1 0 M END