HMDB0240505 RDKit 3D Enterolactone 3'-sulfate 44 46 0 0 0 0 0 0 0 0999 V2000 1.8526 0.3000 -1.9138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 0.1502 -1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 0.5737 -2.3285 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6329 0.1571 -1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 0.1786 -0.2715 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2036 -0.6568 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 -0.0855 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3744 -0.5581 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6317 -0.0095 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0986 0.9823 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2985 1.4559 1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8042 2.4444 1.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0496 0.9073 1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 -0.4694 -0.3389 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8964 -0.2194 0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 -0.6609 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 -1.9296 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -2.2585 1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 -1.3586 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 -0.0939 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 0.8373 0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1344 1.0235 -1.3304 S 0 0 0 0 0 6 0 0 0 0 0 0 7.3940 0.2465 -1.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4734 2.4865 -1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 0.5579 -2.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 0.2570 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 0.8105 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 -0.8961 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1286 1.1798 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -1.7187 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -0.4801 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0375 -1.3336 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2476 -0.3981 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0893 1.3831 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3072 2.2161 2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4218 1.2735 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 -1.5603 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8277 0.8655 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7366 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9385 -2.6404 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -3.2572 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0786 -1.6304 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 1.3692 -2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0246 1.2957 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 5 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 20 26 2 0 14 2 1 0 26 16 1 0 13 7 1 0 4 27 1 0 4 28 1 0 5 29 1 1 6 30 1 0 6 31 1 0 8 32 1 0 9 33 1 0 10 34 1 0 12 35 1 0 13 36 1 0 14 37 1 6 15 38 1 0 15 39 1 0 17 40 1 0 18 41 1 0 19 42 1 0 25 43 1 0 26 44 1 0 M END