HMDB0051893 RDKit 3D TG(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)) 185184 0 0 0 0 0 0 0 0999 V2000 0.9382 10.9951 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 11.0599 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 10.8752 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 9.8802 -1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9574 8.8436 -2.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 8.9351 -3.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 7.9935 -4.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 6.6749 -3.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 6.4649 -4.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 5.4545 -5.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 4.4378 -5.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 4.3007 -6.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 3.2199 -7.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 1.8837 -7.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 1.4844 -5.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 0.7418 -5.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 0.1752 -5.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 -1.2634 -5.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -1.9365 -4.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 -1.2796 -3.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 -1.8081 -3.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 -3.2642 -3.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5972 -4.0808 -4.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1876 -3.8139 -2.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -5.1455 -1.7202 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8651 -5.3605 -1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4165 -4.2866 -0.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7145 -4.0506 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5552 -4.9547 -1.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2208 -2.8720 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6348 -2.7416 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1420 -1.5280 2.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4503 -0.5256 2.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 -0.4320 2.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 -0.2352 3.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 0.7990 4.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 1.8844 3.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 2.0555 3.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 1.9318 2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 1.6037 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 2.6601 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 3.3701 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 3.1707 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7235 2.7196 -2.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 3.3178 -3.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 4.6101 -2.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6866 4.4724 -2.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3153 5.8001 -2.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8420 5.6458 -2.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4512 6.9863 -2.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -5.7170 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 -5.3808 0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -6.0287 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 -6.7854 1.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 -5.8855 3.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 -6.6080 4.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1733 -6.6234 5.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -7.2837 6.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -6.5345 6.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 -5.1471 7.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 -4.3907 7.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0096 -2.9997 7.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 -1.8776 6.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 -2.0088 5.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 -2.7778 4.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 -1.9466 3.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4567 -1.6728 2.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2711 -2.1176 1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 -2.8285 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 -3.9310 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 -4.6340 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 -5.6808 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 -6.7439 1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8433 -7.7210 1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2341 -8.8194 2.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 10.0816 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 11.9148 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 10.7867 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 12.1345 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 10.3777 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 11.5870 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9068 9.7764 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 7.9037 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 8.9839 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 9.8932 -4.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4966 8.1500 -5.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 5.9783 -4.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 6.6883 -2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 7.2181 -4.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6554 5.3541 -5.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 3.5231 -4.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 4.5975 -4.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 5.2543 -7.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 3.3494 -8.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 1.4696 -7.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 1.1812 -7.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 1.7690 -5.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 0.5263 -4.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 0.7150 -4.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 0.4059 -6.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8311 -1.7633 -5.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5854 -3.0412 -4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -1.6138 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5675 -0.2134 -3.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -1.5986 -4.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 -1.2146 -2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 -5.8363 -2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 -6.3543 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 -5.2927 -2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3322 -2.8742 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9010 -1.9600 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5559 -2.7671 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0117 -3.6113 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2668 -1.5203 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9959 0.3284 2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6433 0.2652 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 -1.4232 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 -1.0504 4.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 0.9318 5.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 2.8444 3.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 1.8957 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 2.3166 4.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 2.0802 2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 0.7194 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 1.1938 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 2.8753 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 4.1290 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7996 4.1213 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 2.3896 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2842 1.7600 -2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7748 2.9061 -4.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7634 5.0864 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 5.2721 -3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0194 3.7034 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 4.1181 -3.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 6.2274 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9921 6.4998 -3.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1043 5.2283 -3.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1114 4.9064 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8642 7.7887 -2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4505 7.1905 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4915 6.9598 -2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 -5.6068 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 -6.8530 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7579 -6.3861 3.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 -4.8257 3.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 -7.6554 3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2398 -6.1816 3.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 -5.6416 5.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 -7.2707 5.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 -7.4989 7.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 -8.2884 5.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 -6.4854 5.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 -7.0681 7.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4983 -5.3891 8.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 -4.6233 6.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 -4.4518 6.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 -4.9837 8.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 -2.7501 8.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 -3.0425 8.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 -1.0446 7.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4599 -1.3652 6.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -0.9981 5.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 -2.4271 6.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 -2.9708 4.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 -3.7145 4.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 -1.5770 4.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 -1.0293 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6521 -1.3259 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 -2.8940 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 -2.0898 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -3.2865 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 -3.5121 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -4.6353 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1816 -3.8778 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 -5.0724 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 -5.2026 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0216 -6.2162 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 -6.2877 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 -7.3271 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 -8.1647 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6203 -7.1403 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4725 -8.6028 3.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -9.8128 2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 -8.8122 2.6307 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 2 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 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 25 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 2 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 0 2 80 1 0 3 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 19102 1 0 20103 1 0 20104 1 0 21105 1 0 21106 1 0 25107 1 6 26108 1 0 26109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 39123 1 0 40124 1 0 40125 1 0 41126 1 0 42127 1 0 43128 1 0 43129 1 0 44130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 55145 1 0 55146 1 0 56147 1 0 56148 1 0 57149 1 0 57150 1 0 58151 1 0 58152 1 0 59153 1 0 59154 1 0 60155 1 0 60156 1 0 61157 1 0 61158 1 0 62159 1 0 62160 1 0 63161 1 0 63162 1 0 64163 1 0 64164 1 0 65165 1 0 65166 1 0 66167 1 0 67168 1 0 68169 1 0 68170 1 0 69171 1 0 69172 1 0 70173 1 0 70174 1 0 71175 1 0 71176 1 0 72177 1 0 72178 1 0 73179 1 0 73180 1 0 74181 1 0 74182 1 0 75183 1 0 75184 1 0 75185 1 0 M END