HMDB0034070 RDKit 3D Sinigrin 39 39 0 0 0 0 0 0 0 0999 V2000 3.6790 2.9131 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6776 1.7817 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 1.7846 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 0.8363 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0194 -0.1271 -1.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 -0.2255 -1.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 -1.6381 -2.5959 S 0 0 0 0 0 6 0 0 0 0 0 0 5.0137 -1.9397 -2.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -1.5300 -4.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -2.9505 -2.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 1.0621 0.9340 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 -0.2478 0.5867 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1623 -0.0958 -0.6461 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 -0.1261 -0.8667 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9993 1.3134 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 1.9713 -2.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3226 -0.9590 0.0425 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8696 -2.0713 -0.5962 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6101 -1.4449 1.2719 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5229 -1.7928 2.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 -0.3702 1.6981 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9565 -0.7068 2.8581 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 3.8164 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 2.8949 2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0932 0.8635 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 2.8020 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 1.5373 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -3.3146 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0821 -1.2290 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 -0.5336 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 1.8705 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 1.3112 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 2.4800 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 -0.3372 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 -1.9469 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -2.3437 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0975 -2.3393 2.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 0.5654 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4279 -1.5336 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 4 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 12 1 0 1 23 1 0 1 24 1 0 2 25 1 0 3 26 1 0 3 27 1 0 10 28 1 0 12 29 1 6 14 30 1 6 15 31 1 0 15 32 1 0 16 33 1 0 17 34 1 1 18 35 1 0 19 36 1 6 20 37 1 0 21 38 1 1 22 39 1 0 M END