HMDB0060124 RDKit 3D Mesaconyl-CoA 96 98 0 0 0 0 0 0 0 0999 V2000 10.5315 1.4882 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4784 0.6725 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7551 1.2653 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9454 2.6547 1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7960 3.4090 1.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1451 3.2224 2.8435 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2913 -0.7168 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0238 -1.1972 -0.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -1.7324 0.9453 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1345 -3.4011 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6688 -3.3197 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3517 -2.8942 -1.4119 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8070 -1.8489 -1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3898 -1.8335 -1.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4999 -0.6086 -2.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9853 0.5462 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 0.7421 -1.4964 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 0.6802 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 0.9760 -1.3256 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 0.3598 0.7017 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8162 -0.1319 1.1168 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -0.4641 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 -1.8171 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8316 -0.7757 2.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 0.2777 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -0.5865 1.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 0.2726 1.8230 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.1577 1.3934 2.8109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -0.7850 2.2498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 0.8730 0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 -0.3408 -0.7816 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.2887 -1.6024 -0.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 0.2107 -2.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 -0.7669 -0.5518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4876 0.0632 -1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9655 -0.1646 -1.3192 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4172 0.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8145 0.1358 -0.2115 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5381 0.4863 0.9723 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5807 1.6766 1.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3851 1.6138 2.6954 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8576 0.3697 2.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7059 -0.2157 3.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2549 0.4821 4.7895 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0013 -1.5334 3.4808 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4766 -2.1959 2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6527 -1.6412 1.5353 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3389 -0.3375 1.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9200 1.1536 -1.3268 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0475 1.0000 -2.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6410 0.9739 -2.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6860 0.8211 -3.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7247 1.8626 -4.2730 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.6243 1.0064 -4.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 2.8838 -3.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4719 2.7161 -5.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1222 2.3288 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0592 0.8328 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2962 1.8027 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9967 0.6561 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 4.1741 3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1429 -3.8107 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4037 -4.0668 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7892 -4.3638 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3457 -2.6528 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8954 -2.6974 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2675 -0.3914 -3.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5924 -0.7289 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3906 0.3872 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4965 1.4772 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 0.2682 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4815 1.3635 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8052 -1.1026 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -2.3968 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 -1.7570 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -2.3864 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9023 -1.0226 2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 0.1212 3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -1.5874 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2719 1.1527 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 0.6179 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 27 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 31 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 43 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 38 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 56 1 0 51 36 1 0 48 39 1 0 48 42 1 0 1 57 1 0 1 58 1 0 1 59 1 0 3 60 1 0 6 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 14 66 1 0 15 67 1 0 15 68 1 0 16 69 1 0 16 70 1 0 19 71 1 0 20 72 1 1 21 73 1 0 23 74 1 0 23 75 1 0 23 76 1 0 24 77 1 0 24 78 1 0 24 79 1 0 25 80 1 0 25 81 1 0 29 82 1 0 33 83 1 0 35 84 1 0 35 85 1 0 36 86 1 6 38 87 1 6 40 88 1 0 44 89 1 0 44 90 1 0 46 91 1 0 49 92 1 1 50 93 1 0 51 94 1 6 55 95 1 0 56 96 1 0 M END