HMDB0301468 RDKit 3D 5-hydroxyoct-2-enedioyl-CoA 106108 0 0 0 0 0 0 0 0999 V2000 -2.3470 -1.7027 1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -2.7410 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2952 -4.0361 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 -2.2538 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -1.0514 -0.3598 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2916 -0.6119 -1.9683 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.1426 0.9165 -1.9537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -1.3471 -2.6037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 -1.0223 -2.8252 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 0.2695 -3.5487 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.2048 0.1729 -5.0595 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8057 1.7506 -3.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1247 0.2297 -3.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4999 0.8393 -2.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9991 0.8143 -1.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2678 1.4345 -0.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0118 0.6230 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4126 1.0007 -0.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9306 2.0325 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2777 2.0345 -0.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6375 0.9995 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8857 0.5390 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0225 1.2627 0.1896 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8877 -0.5418 1.3739 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7493 -1.1660 1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5381 -0.7397 1.2887 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4642 0.3658 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7956 -0.7977 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7468 -1.3550 0.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5131 -0.5787 -1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6425 -0.6921 -2.6716 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5481 -1.9385 -3.8046 P 0 0 0 0 0 5 0 0 0 0 0 0 -8.8867 -2.6046 -4.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0846 -1.2238 -5.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3925 -3.0800 -3.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -2.9910 1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 -3.4416 3.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 -1.7487 1.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 -1.5186 1.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 -0.8020 2.9962 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 0.3902 3.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6563 -0.0300 3.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 1.1305 3.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 2.2287 2.7471 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9141 0.9846 3.5267 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 2.1431 3.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1728 1.8259 3.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9286 0.4335 3.1724 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3786 0.5509 1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9297 -0.5069 0.9726 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2092 1.6797 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5228 1.8084 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1482 0.8574 -1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4668 1.4140 -2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2587 2.6169 -2.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4064 1.6913 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7331 2.2422 -1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4838 1.3165 -2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0453 0.1733 -2.4851 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7051 1.7111 -2.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.6969 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 -1.7681 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3391 -1.9872 2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 -4.2926 1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1192 -3.8853 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 -4.8359 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 -3.0496 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -2.2189 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 -0.6154 -2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4327 2.4972 -3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0692 0.2129 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1471 1.8753 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5048 1.4250 -2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6364 0.6996 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3389 2.7367 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3132 1.2606 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5668 1.7982 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8201 -2.0466 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6739 -1.4476 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8109 -2.3220 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 -1.3314 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8346 -0.6591 -5.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4786 -3.2893 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 -3.7596 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 -4.4073 3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 -0.9536 3.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 0.8593 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 1.0719 3.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 -0.7617 2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 -0.5272 4.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2557 0.0632 3.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 2.9044 4.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 2.5451 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7876 2.7602 3.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0750 1.6912 5.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7444 2.5656 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2822 2.7957 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5041 0.7173 -2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2698 -0.1264 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8824 0.6813 -2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2646 2.5092 -3.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5886 0.7607 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9529 2.4599 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5955 3.2403 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3486 2.4534 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2292 2.4371 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 32 35 1 0 2 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 2 3 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 30 15 1 0 27 18 1 0 27 21 1 0 1 61 1 0 1 62 1 0 1 63 1 0 3 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 8 69 1 0 12 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 17 74 1 0 19 75 1 0 23 76 1 0 23 77 1 0 25 78 1 0 28 79 1 0 29 80 1 0 30 81 1 0 34 82 1 0 35 83 1 0 36 84 1 0 37 85 1 0 40 86 1 0 41 87 1 0 41 88 1 0 42 89 1 0 42 90 1 0 45 91 1 0 46 92 1 0 46 93 1 0 47 94 1 0 47 95 1 0 51 96 1 0 52 97 1 0 53 98 1 0 53 99 1 0 54100 1 0 55101 1 0 56102 1 0 56103 1 0 57104 1 0 57105 1 0 60106 1 0 M END