HMDB0060723 RDKit 3D 2,3-diene-Valproic acid-CoA 104106 0 0 0 0 0 0 0 0999 V2000 10.5492 -3.2293 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0246 -1.9230 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3300 -0.9340 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7991 0.3589 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2271 0.6263 0.3360 C 0 0 0 0 0 3 0 0 0 0 0 0 14.2232 -0.2974 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1201 -1.6899 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9739 1.5341 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5005 2.3028 1.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3948 1.9628 -0.2300 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4655 0.6910 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8481 -0.2882 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9469 0.3100 0.8672 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4108 1.4317 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 2.3538 -0.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4801 1.8242 1.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 2.0420 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 0.8034 0.6523 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6926 0.5559 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 -0.7277 -0.5149 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6155 1.5212 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 2.7843 0.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 1.1391 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 0.9527 1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 2.3148 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 -0.1328 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -0.4165 0.3089 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1675 -1.8515 -0.3377 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.0991 -2.9221 -0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4108 -1.7636 -1.9884 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5291 -2.3275 0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5085 -1.0215 0.9378 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.5739 0.1265 1.3206 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4932 -1.3832 2.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5027 -0.5572 -0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7795 -1.1103 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6175 -0.6780 -1.3440 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7646 0.6756 -1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0904 0.9697 -1.7319 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7506 1.2558 -0.4554 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1660 1.4218 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0846 1.6710 1.6944 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2927 1.6690 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5703 1.8634 1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8473 2.1340 2.9564 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5723 1.7880 0.6919 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3535 1.5349 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1171 1.3425 -1.0953 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0785 1.4102 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7218 -0.3094 -2.2653 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3304 -0.4401 -3.5956 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9822 -1.3142 -1.3689 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0016 -2.5828 -1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7892 -3.5800 -0.7457 P 0 0 0 0 0 5 0 0 0 0 0 0 -11.2580 -3.6627 -1.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0810 -5.0958 -0.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6707 -2.8578 0.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1521 -4.0391 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4859 -3.3423 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6259 -3.2635 1.1724 H 0 0 0 0 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-0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 1.9384 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 0.5496 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 0.2866 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 3.0875 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 1.9927 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4979 2.7915 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 -0.9992 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 -0.1167 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1977 -1.2648 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 -0.5885 2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6746 -2.2130 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1795 -0.8519 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0897 -1.0450 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2308 1.8002 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0999 1.3614 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3986 2.9278 3.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5107 1.5498 3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1733 1.4757 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7999 -0.3547 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5911 -1.0848 -3.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4624 -1.2148 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3937 -5.0839 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4727 -2.3333 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 3 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 32 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 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 44 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 39 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 54 57 1 0 52 37 1 0 49 40 1 0 49 43 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 3 62 1 0 4 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 7 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 15 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 17 78 1 0 20 79 1 0 21 80 1 0 22 81 1 0 24 82 1 0 24 83 1 0 24 84 1 0 25 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 30 90 1 0 34 91 1 0 36 92 1 0 36 93 1 0 37 94 1 6 39 95 1 6 41 96 1 0 45 97 1 0 45 98 1 0 47 99 1 0 50100 1 6 51101 1 0 52102 1 1 56103 1 0 57104 1 0 M RAD 1 5 2 M END