HMDB0038413 RDKit 3D 2-Hydroxypentyl glucosinolate 48 48 0 0 0 0 0 0 0 0999 V2000 4.1150 1.6930 1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 1.6870 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 0.4230 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 0.2156 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1817 0.1202 1.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -1.0905 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 -1.2989 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 -2.0204 -1.9550 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 -2.5366 -1.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -4.1924 -1.2265 S 0 0 0 0 0 6 0 0 0 0 0 0 2.4669 -4.9276 -2.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6909 -4.4597 -1.3985 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 -4.6909 0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 -0.7087 -2.1690 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 0.1152 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 -0.6865 -0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4235 0.0297 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6795 -0.7886 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4836 -1.8825 1.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8276 1.2752 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8073 1.9091 0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7214 2.2675 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 3.2290 0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 1.4508 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 2.1014 -1.4679 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 2.3727 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4308 0.6881 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 2.1078 2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1746 2.5700 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 1.7774 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 0.4674 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.4147 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 1.0998 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 -0.8005 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 -1.1916 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 -1.9347 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7346 -4.5596 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5553 0.3228 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0809 0.3581 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0758 -1.1264 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4796 -0.1485 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2765 -2.6584 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 1.0302 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9725 2.8190 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 2.6933 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 2.9239 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 1.3439 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 3.0263 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 7 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 15 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 29 1 0 2 30 1 0 3 31 1 0 3 32 1 0 4 33 1 0 5 34 1 0 6 35 1 0 6 36 1 0 13 37 1 0 15 38 1 0 17 39 1 0 18 40 1 0 18 41 1 0 19 42 1 0 20 43 1 0 21 44 1 0 22 45 1 0 23 46 1 0 24 47 1 0 25 48 1 0 M END