HMDB0301518 RDKit 3D nona-2,4-dienoyl-CoA 106108 0 0 0 0 0 0 0 0999 V2000 17.6510 -0.4871 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6721 -0.3526 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3686 -1.0721 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7506 -0.4587 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4990 -1.1600 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3327 -0.5864 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0290 0.8110 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8570 1.3805 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5988 0.7508 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4435 -0.4791 1.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1126 1.7995 1.4789 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6412 0.7913 1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3592 -0.1499 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1829 -0.9523 0.8731 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9257 -0.3257 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8142 0.9026 0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 -1.1788 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -0.2493 1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 0.6171 0.3442 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 1.6241 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 1.7523 1.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 2.4687 -0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 2.0531 -1.9283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 2.6873 -1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 3.3830 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 3.6311 -2.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 1.4269 -1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8796 0.5318 -0.7946 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 -0.8553 -1.3593 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.2143 -1.6868 -0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6638 -1.7029 -2.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0613 -0.2590 -2.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2063 -1.4666 -2.3428 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.5316 -1.6322 -3.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6266 -2.9671 -1.8182 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6210 -1.0170 -1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5037 0.1750 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8468 0.4803 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1035 -0.6008 0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7527 -1.5657 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8113 -2.2111 0.6927 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3054 -3.4522 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2725 -3.6287 1.4803 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4045 -2.5114 2.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2307 -2.1712 3.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1913 -3.0501 3.8054 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1056 -0.9365 3.7785 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1867 -0.0798 3.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3851 -0.4028 2.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4794 -1.6221 1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3219 -0.9825 -1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6794 -1.1784 -1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9438 0.4717 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9790 1.3104 -0.9688 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3121 2.4717 -2.0863 P 0 0 0 0 0 5 0 0 0 0 0 0 -9.8080 1.9827 -3.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5917 3.9543 -1.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0076 2.6247 -2.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7376 -1.5587 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6518 -0.1937 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3608 0.1680 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0987 -0.8107 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4818 0.7508 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6870 -0.9663 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6229 -2.1306 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5169 -0.6124 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5880 0.6142 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5646 -2.2443 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4756 -1.2610 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8787 1.4657 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8276 2.4877 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8320 0.1575 2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7793 1.4438 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2414 -0.8601 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2699 0.3896 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2484 -2.0155 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 -1.7946 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9157 -1.8356 2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 -0.7876 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 0.3914 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 0.4971 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 3.5085 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 1.3388 -2.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 2.6508 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 4.0686 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 3.9302 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 3.9008 -2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 4.5810 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 3.1596 -3.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 0.9347 -2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 1.6539 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 -2.6864 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 -3.4442 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1980 0.9673 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 0.0407 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7392 1.4350 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0078 -2.3862 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9858 -4.1973 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0334 -3.6452 4.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1355 -3.1490 3.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0917 0.9245 3.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8278 -1.4722 -2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9064 -1.7747 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4942 0.7592 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4160 4.4823 -2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4471 2.1625 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 33 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 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 45 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 40 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 55 58 1 0 53 38 1 0 50 41 1 0 50 44 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 6 69 1 0 7 70 1 0 8 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 17 77 1 0 17 78 1 0 18 79 1 0 18 80 1 0 19 81 1 0 22 82 1 0 23 83 1 0 25 84 1 0 25 85 1 0 25 86 1 0 26 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 31 92 1 0 35 93 1 0 37 94 1 0 37 95 1 0 38 96 1 0 40 97 1 0 42 98 1 0 46 99 1 0 46100 1 0 48101 1 0 51102 1 0 52103 1 0 53104 1 0 57105 1 0 58106 1 0 M END