HMDB0240445 RDKit 3D 3,4-Dihydroxyphenylvaleric acid 3 glucuronide 49 50 0 0 0 0 0 0 0 0999 V2000 5.0938 1.4226 3.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 0.9267 2.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4513 1.0607 1.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 0.2490 1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 -0.1944 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 0.8811 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5157 1.9013 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 1.3794 -1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 1.2790 -2.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 0.8052 -3.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 0.4381 -2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 -0.0281 -3.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 0.5283 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 0.1955 -0.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -0.3001 -0.3160 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0944 0.5928 0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3126 0.2001 0.6013 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8616 1.0804 1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1655 2.0334 2.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1127 0.8971 2.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4922 -1.2145 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8275 -1.6147 1.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6669 -2.1748 0.2005 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8109 -3.4670 0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -1.6673 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 -1.5852 1.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 1.0206 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0520 0.2819 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 0.7972 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -0.7050 2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 -0.8868 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 -0.7932 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4976 1.4387 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 0.3667 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8422 2.7627 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 2.3381 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 1.5806 -3.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 0.7254 -4.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3968 -0.1186 -4.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5348 -0.4566 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0127 0.3382 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2049 1.0609 3.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1272 -1.3265 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 -2.5997 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 -2.0299 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 -3.8225 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -2.3515 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2609 -2.3365 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 1.0912 0.4053 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 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 17 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 13 27 2 0 27 8 1 0 25 15 1 0 3 28 1 0 4 29 1 0 4 30 1 0 5 31 1 0 5 32 1 0 6 33 1 0 6 34 1 0 7 35 1 0 7 36 1 0 9 37 1 0 10 38 1 0 12 39 1 0 15 40 1 6 17 41 1 6 20 42 1 0 21 43 1 0 22 44 1 0 23 45 1 6 24 46 1 0 25 47 1 0 26 48 1 0 27 49 1 0 M END