HMDB0048204 RDKit 3D TG(14:1(9Z)/22:2(13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 169168 0 0 0 0 0 0 0 0999 V2000 5.2880 4.1264 5.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 3.6347 7.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 3.1731 7.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 1.9671 7.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 0.8600 7.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0028 -0.3960 7.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 -0.8056 6.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 -0.0082 5.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 -0.0603 3.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 -0.5296 2.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -1.0477 3.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -2.4534 2.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3753 -2.8318 1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 -1.9080 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9533 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 -0.9943 -1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 0.3215 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4241 1.4577 -1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2912 2.7160 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 4.0041 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 4.1887 -2.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 3.9500 -3.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 3.3503 -5.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 4.2743 -3.9104 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 3.8106 -5.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 2.3354 -4.9996 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4188 1.8453 -4.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 2.1387 -2.9908 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2966 3.1965 -2.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4183 4.2910 -2.8841 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 3.0231 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5299 4.1196 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0867 5.4953 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 5.8865 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 5.2327 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 5.8054 2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 5.0209 2.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2355 5.3786 3.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 4.5873 3.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 3.1497 4.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 2.2909 3.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3456 2.4648 2.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 1.6148 2.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 1.6612 -6.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 0.7174 -6.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 0.5333 -5.9476 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6173 -0.1145 -7.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -0.0509 -8.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 -0.3377 -8.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 -1.6292 -7.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9843 -2.8770 -8.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1535 -4.1015 -7.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4658 -4.0898 -6.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 -5.2837 -5.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8684 -5.2571 -5.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0393 -6.3520 -4.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 -6.2461 -2.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1596 -4.9835 -2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4228 -4.8897 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 -6.0177 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9937 -5.8907 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2192 -5.7317 1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 -5.6521 2.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4434 -6.8134 3.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 -6.8072 4.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0306 -6.9547 4.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 -6.9640 5.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 3.3230 5.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 4.3956 5.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9338 5.0400 6.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 4.5839 7.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0082 7.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 3.8882 7.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 1.7784 7.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 0.6255 9.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9644 1.2850 8.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 -1.1766 7.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 -1.8419 5.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 -0.2832 5.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 1.0898 5.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2295 0.3212 3.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1655 -0.5267 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 -0.3361 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 -1.0645 4.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 -3.1872 3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -3.8724 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 -2.3657 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 -0.9103 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -2.9601 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0845 -1.2128 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 0.4993 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 0.5511 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 1.3177 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 1.2316 -2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 2.7182 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 2.6249 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 4.2495 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4121 4.8153 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 5.2654 -3.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 3.6200 -3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 4.3276 -5.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 4.1867 -5.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3433 1.8967 -4.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3716 0.6721 -4.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 2.0297 -4.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 2.1022 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 2.7216 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0535 3.7788 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4243 4.1605 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 5.8411 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 6.1939 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6462 5.6008 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 7.0115 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 4.1481 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 5.5754 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 5.6481 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 6.8598 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 5.2471 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 3.9668 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5678 6.4361 3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 4.9767 4.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 3.0006 5.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 2.8342 3.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 1.2233 4.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2873 2.3675 4.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 2.1000 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 3.5423 2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5233 0.8593 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4963 2.2500 2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6748 1.0558 3.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 -1.1825 -7.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 0.1134 -8.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3716 0.9229 -9.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 -0.8733 -9.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6347 -0.3085 -9.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 0.5299 -7.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 -1.6163 -7.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -1.7943 -6.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -2.9744 -9.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -3.0106 -8.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1294 -6.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1377 -4.9698 -8.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2668 -4.1253 -7.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6339 -3.1906 -6.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 -5.2957 -5.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 -6.1993 -6.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6897 -5.2866 -5.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 -4.2843 -4.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9338 -7.3634 -4.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0310 -6.1795 -3.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1628 -7.1056 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9858 -6.2462 -3.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 -4.0581 -2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5148 -3.8824 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 -6.0253 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5948 -7.0230 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8352 -5.9388 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2882 -5.6517 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3223 -4.7135 3.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 -5.6755 2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4795 -6.7530 4.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3546 -7.7784 3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 -7.6173 5.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 -5.8548 5.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 -6.1193 3.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 -7.8913 3.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1198 -6.5493 5.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 -8.0043 6.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 -6.3542 6.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 26 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 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 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 21 99 1 0 21100 1 0 25101 1 0 25102 1 0 26103 1 1 27104 1 0 27105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 39121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 42126 1 0 42127 1 0 43128 1 0 43129 1 0 43130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 53144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 56149 1 0 56150 1 0 57151 1 0 57152 1 0 58153 1 0 59154 1 0 60155 1 0 60156 1 0 61157 1 0 62158 1 0 63159 1 0 63160 1 0 64161 1 0 64162 1 0 65163 1 0 65164 1 0 66165 1 0 66166 1 0 67167 1 0 67168 1 0 67169 1 0 M END