HMDB0240452 RDKit 3D 3,5-Dihydroxyphenylvaleric acid sulfate 33 33 0 0 0 0 0 0 0 0999 V2000 -4.3576 -2.1225 0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -0.9553 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 -0.2366 1.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8179 -0.4183 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 0.9047 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 0.9364 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 -0.0363 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4925 -0.0972 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 0.7624 -1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 0.8072 -1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 1.6876 -2.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 -0.0563 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 -0.9395 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 -1.7712 1.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 -1.2835 2.7036 S 0 0 0 0 0 6 0 0 0 0 0 0 2.7650 -2.3250 3.6801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 -0.0126 2.8922 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8645 -0.8761 2.9975 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -0.9343 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 -0.5584 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 -1.1349 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 -0.3149 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7166 1.7251 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 1.2026 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 0.7161 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 1.9594 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 0.2389 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3565 -1.0472 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9356 1.4459 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 2.6015 -1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 -0.0407 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0480 -0.9066 3.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4327 -1.6022 0.4542 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 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 13 19 2 0 19 8 1 0 3 20 1 0 4 21 1 0 4 22 1 0 5 23 1 0 5 24 1 0 6 25 1 0 6 26 1 0 7 27 1 0 7 28 1 0 9 29 1 0 11 30 1 0 12 31 1 0 18 32 1 0 19 33 1 0 M END