HMDB0301199 RDKit 3D 3-Hydroxytetradeca-6,8,10-trienoyl-CoA 120122 0 0 0 0 0 0 0 0999 V2000 15.8220 -3.2913 -2.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4633 -3.0425 -1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1904 -4.1353 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7705 -4.2656 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8403 -3.4650 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4339 -3.7034 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4584 -2.9358 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5966 -1.8006 -1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5364 -1.0534 -1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7383 0.0797 -2.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4028 1.3964 -2.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0247 1.6756 -1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0468 1.4941 -2.6962 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7517 1.2014 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3478 1.5270 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 2.1202 -0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7729 1.0400 1.6825 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 1.7499 1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2877 3.2644 1.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 3.9219 2.2165 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 3.7979 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 3.0619 0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 4.5684 1.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5283 4.2724 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1226 2.8834 0.9046 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 2.5336 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 3.4142 -0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 1.0961 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4472 0.3028 0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7143 0.9317 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 1.3771 2.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8582 1.6234 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 -0.5748 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1752 -0.7584 1.6249 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6007 -2.3821 1.7067 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.6291 -3.0091 0.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 -3.2661 2.6168 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1288 -2.5312 2.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5820 -1.2164 3.3187 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.6044 -1.6548 4.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5327 0.0697 3.1404 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1485 -0.7048 2.8541 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1313 -0.2668 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4957 0.2205 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5365 0.6314 -0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9857 -0.3965 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1003 0.0894 -1.8283 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4166 1.3952 -2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4979 1.4953 -2.8438 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.9002 0.2541 -3.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9481 -0.2010 -3.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8658 0.6471 -4.5794 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.1042 -1.5291 -4.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2379 -2.3736 -3.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2251 -1.9344 -2.6653 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0200 -0.6143 -2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4343 -1.5250 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4835 -2.5459 -0.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5557 -0.8418 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7804 -0.1867 1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7563 -0.5991 2.5058 P 0 0 0 0 0 5 0 0 0 0 0 0 -13.8451 0.4691 2.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9148 -0.5985 3.9561 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4871 -2.0887 2.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6360 -3.6173 -3.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3949 -2.3596 -3.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0829 -4.1343 -2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5801 -2.9755 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0720 -2.0785 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5795 -5.1104 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7393 -3.8777 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5037 -5.0904 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0741 -2.6411 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2297 -4.5352 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4333 -3.1741 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5517 -1.4972 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5689 -1.3920 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8012 0.0358 -3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0942 -0.0950 -3.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7370 2.2211 -2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1174 1.5681 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 2.8564 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8643 0.5478 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4023 1.8183 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9357 0.1687 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 1.4869 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 1.3745 2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7353 3.5310 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0079 3.4593 2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 4.5443 3.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8866 5.6613 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 4.2731 2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 4.8804 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 4.4849 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 2.1465 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 0.8024 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 -0.5727 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 2.2460 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 1.7947 2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 0.6016 2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 2.5918 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6700 1.8643 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4027 0.9527 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2226 -0.8366 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -1.1383 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6649 -4.2403 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8681 0.8248 3.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8606 -1.1422 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3875 0.5313 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7868 1.1206 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1485 -0.6482 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8300 2.2173 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5710 1.3293 -5.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8696 0.5815 -4.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3811 -3.4510 -3.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3670 -1.9764 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4530 -2.9347 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4171 -1.5301 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7301 -1.5212 4.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9717 -1.9665 1.3116 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 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 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 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 35 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 39 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 2 0 51 52 1 0 51 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 46 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 60 61 1 0 61 62 2 0 61 63 1 0 61 64 1 0 59 44 1 0 56 47 1 0 56 50 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 5 73 1 0 6 74 1 0 7 75 1 0 8 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 13 83 1 0 14 84 1 0 14 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 23 91 1 0 23 92 1 0 24 93 1 0 24 94 1 0 25 95 1 0 28 96 1 0 29 97 1 0 31 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 37106 1 0 41107 1 0 43108 1 0 43109 1 0 44110 1 0 46111 1 0 48112 1 0 52113 1 0 52114 1 0 54115 1 0 57116 1 0 58117 1 0 59118 1 0 63119 1 0 64120 1 0 M END