HMDB0240562 RDKit 3D Syringic acid glucuronide 44 45 0 0 0 0 0 0 0 0999 V2000 2.1111 2.9164 2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 2.1860 1.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 1.0217 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 0.5781 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 -0.5598 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 -0.9949 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6348 -2.0252 0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 -0.2731 1.8094 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0856 -1.2667 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 -0.8641 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -1.6149 -1.9414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 -2.7756 -2.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 0.2922 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 0.6559 -0.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 0.3033 -0.4229 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8822 -0.5222 -1.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0029 -1.1009 -0.8222 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0898 -0.9978 -1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2550 -1.4541 -1.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8803 -0.3902 -3.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4268 -0.6322 0.5256 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8560 -1.4243 1.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 0.8092 0.8121 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3285 1.5963 0.7606 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1498 1.4239 -0.1218 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5928 2.5537 0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3509 2.2099 2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 3.6758 2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 3.3814 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 1.1456 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9274 0.7419 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 -2.1606 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 -3.5563 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 -3.2452 -3.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8304 -2.5701 -2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0554 -0.3567 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7914 -2.2084 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 0.3713 -3.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5409 -0.8117 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5071 -1.6365 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7631 0.9251 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 1.9228 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7436 1.7234 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 3.0077 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 10 13 2 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 3 1 0 25 15 1 0 1 27 1 0 1 28 1 0 1 29 1 0 4 30 1 0 8 31 1 0 9 32 1 0 12 33 1 0 12 34 1 0 12 35 1 0 15 36 1 1 17 37 1 1 20 38 1 0 21 39 1 6 22 40 1 0 23 41 1 1 24 42 1 0 25 43 1 6 26 44 1 0 M END