HMDB0036986 RDKit 3D 1,4-Dimethoxyglucobrassicin 57 59 0 0 0 0 0 0 0 0999 V2000 -2.3091 -2.8160 -1.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 -1.8091 -0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0597 -0.6845 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 -0.5573 -2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5839 0.5697 -2.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5891 1.5586 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8263 1.4154 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0477 0.3076 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4001 0.4268 1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 -0.4846 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0894 -0.4184 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4865 -1.5147 0.8622 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1359 -2.7226 1.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 -3.7849 2.2920 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.5075 -3.3020 3.5151 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 -3.9498 2.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 -5.3245 1.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 1.1041 0.9967 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 0.9113 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 0.4641 -1.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 0.7077 -1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 2.1592 -2.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 2.3455 -2.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 0.2201 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0354 -1.0898 -1.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 0.3180 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 -0.5053 1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 -0.0616 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -1.3728 0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8026 1.6449 1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6507 2.2124 0.7504 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2755 3.4271 0.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 3.6677 1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 -3.6573 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 -2.3622 -2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 -3.1699 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8163 -1.3422 -2.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1819 0.6868 -3.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2071 2.4533 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 -0.2292 2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 -1.5335 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5072 -5.8359 2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 1.9063 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5043 0.1327 -2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 2.3183 -2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 2.8822 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 2.8223 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6384 0.8215 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -1.2390 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 1.3683 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2869 -1.1103 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 0.0017 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9321 -1.3776 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 2.1108 2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9840 4.4847 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0389 2.7492 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1415 4.0566 2.6861 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 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 11 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 9 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 8 3 1 0 28 19 1 0 31 7 1 0 1 34 1 0 1 35 1 0 1 36 1 0 4 37 1 0 5 38 1 0 6 39 1 0 10 40 1 0 10 41 1 0 17 42 1 0 19 43 1 0 21 44 1 0 22 45 1 0 22 46 1 0 23 47 1 0 24 48 1 0 25 49 1 0 26 50 1 0 27 51 1 0 28 52 1 0 29 53 1 0 30 54 1 0 33 55 1 0 33 56 1 0 33 57 1 0 M END