HMDB0131461 RDKit 3D 3,5-dimethoxy-4-(sulfooxy)benzoic acid 28 28 0 0 0 0 0 0 0 0999 V2000 2.0199 2.9725 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 2.3766 0.9268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6146 1.0304 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 0.3438 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 -0.9789 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 -1.6847 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -1.0902 -0.6756 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7421 -3.0089 -1.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 -1.5841 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 -0.9229 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 -1.5874 0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -2.9438 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 0.3900 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 1.0887 0.9749 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 1.9634 -0.0478 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.1645 1.1646 -1.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 3.2462 -0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1075 2.4009 0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7413 2.3748 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 4.0129 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 2.9228 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 0.8648 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6753 -3.3381 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 -2.6222 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 -3.5010 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 -3.4143 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 -3.0348 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8158 2.5589 0.1476 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 2 0 15 17 2 0 15 18 1 0 13 3 1 0 1 19 1 0 1 20 1 0 1 21 1 0 4 22 1 0 8 23 1 0 9 24 1 0 12 25 1 0 12 26 1 0 12 27 1 0 18 28 1 0 M END