HMDB0300718 RDKit 3D 13-Methylicosanoyl-CoA 146148 0 0 0 0 0 0 0 0999 V2000 -16.7768 5.1528 -2.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9584 3.8885 -2.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2439 3.1376 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4239 1.8651 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7644 1.1760 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9420 -0.1108 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2740 -0.7922 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4878 -2.0655 1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8432 -2.7088 3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0094 -1.6844 1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1154 -2.8874 2.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6786 -2.4268 2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3037 -1.7930 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8562 -1.2925 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6576 -0.6992 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3229 -0.1170 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1558 -1.0400 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1950 -2.2181 -1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9604 -3.0544 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 -2.2545 -1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6345 -1.7629 -3.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5127 -2.1505 -3.9825 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 -0.6664 -3.8242 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 0.0577 -2.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 1.0682 -1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 1.6562 -0.7999 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 0.8927 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 -0.3394 0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 1.5667 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 0.5258 1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 -0.3294 0.9764 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 0.2257 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 1.4447 0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -0.6557 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1816 0.1225 -1.8789 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 -1.2608 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -2.0374 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -2.2332 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -0.1324 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8998 -0.4849 0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7730 0.9498 1.2181 P 0 0 0 0 0 5 0 0 0 0 0 0 7.0841 1.8559 2.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9266 1.8257 -0.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3003 0.5812 1.8241 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2134 2.0021 1.7659 P 0 0 0 0 0 5 0 0 0 0 0 0 10.0857 2.6944 3.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5918 3.0438 0.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8279 1.6783 1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9870 1.1608 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4557 0.8585 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2385 1.9739 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2431 1.8195 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5461 2.1137 0.2907 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4408 3.0435 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5316 3.0052 -0.1338 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3507 2.0456 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1445 1.5971 -2.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4193 2.1250 -2.3918 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6655 0.5899 -2.8228 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4416 0.0499 -2.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6755 0.4959 -1.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1111 1.4901 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1710 0.4637 1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0330 0.4887 2.8787 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0157 -0.2033 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4252 -1.3103 0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6902 -2.7210 0.5807 P 0 0 0 0 0 5 0 0 0 0 0 0 12.4550 -2.4508 1.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3008 -3.6552 -0.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8587 -3.5856 1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.4577 5.7788 -3.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8545 4.9428 -2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5824 5.7510 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8828 4.0749 -2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2013 3.2651 -3.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9441 3.7738 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3184 2.9099 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3511 2.1078 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6666 1.2171 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8511 0.9604 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5485 1.8769 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1616 -0.7509 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8883 0.2211 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9706 -0.0926 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3704 -0.9481 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6327 -2.7732 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9218 -2.6744 3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2926 -2.1586 3.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5321 -3.7795 3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7843 -1.3341 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7885 -0.9384 2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3966 -3.4759 2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2810 -3.5476 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0615 -3.3602 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4534 -1.7901 2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9066 -0.8797 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4232 -2.4842 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7850 -0.5329 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1728 -2.1091 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4034 0.1434 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9875 -1.4080 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3315 0.3164 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1796 0.7311 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2581 -0.4196 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9482 -1.3793 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0531 -2.9022 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3562 -1.8801 -2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9655 -3.9837 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 -3.3382 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8663 -3.0395 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 -1.4897 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 0.5545 -3.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -0.7484 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 1.9200 -2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9358 0.6477 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 2.7050 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 2.2901 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1537 2.1099 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 -0.0431 2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 1.0637 2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 -1.3388 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 -1.4008 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 1.0654 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -1.3529 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 -2.7806 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 -2.6450 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6791 -1.7667 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7119 -3.0272 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3445 -2.7299 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 0.5764 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 0.4163 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1609 2.4078 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2276 3.8558 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6570 1.8768 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4303 0.1932 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4653 0.4900 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1168 2.5564 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3034 3.7172 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2464 1.8537 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5669 2.7779 -3.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0712 -0.7427 -3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0872 -0.1041 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1206 0.2732 3.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2761 -0.4884 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7804 -4.4456 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5002 -3.9455 0.8207 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 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 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 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 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 41 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 2 0 57 58 1 0 57 59 1 0 59 60 2 0 60 61 1 0 61 62 2 0 52 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 66 67 1 0 67 68 2 0 67 69 1 0 67 70 1 0 65 50 1 0 62 53 1 0 62 56 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 9 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 0 18107 1 0 19108 1 0 19109 1 0 20110 1 0 20111 1 0 24112 1 0 24113 1 0 25114 1 0 25115 1 0 26116 1 0 29117 1 0 29118 1 0 30119 1 0 30120 1 0 31121 1 0 34122 1 0 35123 1 0 37124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 43132 1 0 47133 1 0 49134 1 0 49135 1 0 50136 1 0 52137 1 0 54138 1 0 58139 1 0 58140 1 0 60141 1 0 63142 1 0 64143 1 0 65144 1 0 69145 1 0 70146 1 0 M END