HMDB0037205 RDKit 3D (2R)-2-Hydroxy-2-phenylethyl glucosinolate 49 50 0 0 0 0 0 0 0 0999 V2000 0.5679 -2.3337 -3.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -0.9237 -3.5033 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.3578 -0.4127 -4.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 -0.9736 -4.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 0.0759 -2.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 0.2939 -1.1833 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6191 0.4882 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 0.5017 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 0.0509 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8299 -1.2771 -0.7543 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4003 0.0457 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6407 0.6619 1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9291 0.6184 2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9422 -0.0415 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -0.6654 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 -0.6151 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 0.7942 1.2398 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 0.7387 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 0.9749 1.3967 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5241 0.5944 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4793 1.7867 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4191 2.3934 2.5162 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7975 -0.0977 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0371 -0.7546 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 -1.1828 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8988 -2.1474 0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -0.5362 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 -1.4879 0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 -0.3663 -4.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.1690 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 1.5071 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 0.7176 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.7599 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 1.1900 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1222 1.1046 2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9340 -0.0522 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5372 -1.1719 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2569 -1.1048 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 1.5951 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 -0.0896 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2504 2.4799 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5075 1.3956 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 1.7279 3.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8261 0.5599 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7795 -0.1898 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9939 -1.6805 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4441 -1.9203 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 -0.3681 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -2.3156 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 7 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 16 11 1 0 27 18 1 0 4 29 1 0 8 30 1 0 8 31 1 0 9 32 1 0 10 33 1 0 12 34 1 0 13 35 1 0 14 36 1 0 15 37 1 0 16 38 1 0 18 39 1 0 20 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 23 44 1 0 24 45 1 0 25 46 1 0 26 47 1 0 27 48 1 0 28 49 1 0 M END