HMDB0029190 RDKit 3D 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 50 52 0 0 0 0 0 0 0 0999 V2000 4.0283 2.9201 -0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 1.8298 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7137 1.6687 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1269 0.2272 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -0.3971 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -0.6158 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 -1.2278 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 -2.6033 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -3.2165 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 -2.4678 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 -3.1596 0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 -1.1032 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 -0.2988 0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1121 -0.4480 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 0.1068 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 -0.7988 -2.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 1.4053 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9806 1.5515 -2.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3712 1.4850 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 1.6204 -0.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 0.2592 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 0.4372 1.7015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 0.1139 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 1.3548 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 1.8311 1.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 2.1027 2.6203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -0.5028 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1847 0.6084 -1.2228 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5446 2.3649 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 1.7378 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8270 0.2413 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5544 -0.1793 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9906 -1.3206 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 -1.3206 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 0.3633 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 -3.1950 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 -4.3075 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -4.1446 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -1.5162 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 0.2449 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8826 -1.2925 -2.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 2.2734 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0728 2.5010 -2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1577 2.3604 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7121 1.7039 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 -0.6087 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6397 -0.3993 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 -0.6718 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7907 1.8922 2.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 0.5905 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 12 27 2 0 5 28 1 0 28 2 1 0 27 7 1 0 23 14 1 0 3 29 1 0 3 30 1 0 4 31 1 0 4 32 1 0 5 33 1 0 6 34 1 0 6 35 1 0 8 36 1 0 9 37 1 0 11 38 1 0 14 39 1 0 15 40 1 0 16 41 1 0 17 42 1 0 18 43 1 0 19 44 1 0 20 45 1 0 21 46 1 0 22 47 1 0 23 48 1 0 26 49 1 0 27 50 1 0 M END