HMDB0059975 RDKit 3D 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 33 33 0 0 0 0 0 0 0 0999 V2000 3.0312 3.1483 -1.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9452 2.1152 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 2.2438 1.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 0.8716 -0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -0.2921 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -1.5572 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.8515 -1.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 -1.5221 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -1.3351 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -2.3558 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 -2.1045 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 -0.8194 1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 0.2127 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 1.5381 1.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 2.2197 0.2828 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.1508 1.1547 -0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 3.3237 -0.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7368 2.7910 1.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8891 -0.0581 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1685 1.8146 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 0.6306 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5713 1.0319 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 -0.4216 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -0.0113 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -2.3660 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 -1.6092 -2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 -0.7067 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.4535 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 -3.3587 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 -2.9439 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -0.6352 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4685 2.1128 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 0.8356 -0.3854 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 1 0 15 16 2 0 15 17 2 0 15 18 1 0 13 19 2 0 19 9 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 7 26 1 0 8 27 1 0 8 28 1 0 10 29 1 0 11 30 1 0 12 31 1 0 18 32 1 0 19 33 1 0 M END