HMDB0277871 RDKit 3D PI(22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)/22:3(10Z,13Z,16Z)) 156156 0 0 0 0 0 0 0 0999 V2000 6.4031 4.2440 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0541 4.8184 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1677 5.5420 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6690 5.2775 -2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 4.2220 -3.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2698 3.3085 -3.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3058 2.0166 -3.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3231 1.0868 -2.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0401 0.1549 -2.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9176 -0.0526 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9624 0.6803 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8521 1.2764 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6951 0.9876 2.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6541 0.0593 2.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8594 0.8972 3.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5885 1.0800 3.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 0.4832 2.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 0.6879 2.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 1.5388 3.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 1.1377 3.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 2.9854 3.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 3.0850 1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 4.4446 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 5.3271 1.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 4.7731 0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 5.9905 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 5.7977 -1.7310 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1557 5.8257 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2956 5.6339 -1.7113 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6272 5.6797 -0.6538 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.5548 6.8719 0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0894 5.7126 -1.4636 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5738 4.2401 0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6740 3.4325 -0.0016 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2211 2.1749 -0.7593 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3102 1.3357 -0.9406 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 1.4732 0.0219 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9260 2.0266 -0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 1.6744 1.5125 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6711 0.6080 2.1608 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7445 1.7106 1.8295 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8845 1.6481 3.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3685 2.9660 1.2476 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3610 4.0229 2.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6113 4.6480 -2.4011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 4.2755 -3.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 5.1332 -4.4991 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0731 2.7890 -3.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 2.3905 -3.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 0.8705 -3.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 0.1880 -2.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 -1.3136 -2.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 -1.8583 -1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 -3.3333 -1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 -3.8498 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -3.5644 -1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9193 -4.4590 -1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9842 -5.9111 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 -6.6972 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1294 -7.4075 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4327 -7.4454 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9221 -8.8260 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2166 -9.5789 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -9.1223 2.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1846 -9.9550 3.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 -10.0349 3.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0149 -8.7522 3.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9707 -8.0773 4.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 -6.7877 4.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1075 5.0026 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8777 3.3257 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4909 4.1154 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 4.0192 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2285 5.5790 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6465 6.3858 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5244 5.8942 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8029 4.7863 -3.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3538 3.6570 -2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1587 3.7797 -4.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2040 1.5039 -3.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5729 1.7035 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8623 0.5062 -3.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8286 -0.4883 -2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5343 -0.8177 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1699 0.0550 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5156 1.5770 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6516 1.9792 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4072 1.4769 3.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 -0.4983 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1785 -0.7134 3.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4237 1.3686 4.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 1.7274 4.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 -0.1598 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 0.2154 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 1.5402 4.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 1.4275 4.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 3.5529 3.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 3.4500 2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 2.7666 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 2.4189 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 6.1393 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 6.8037 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 6.7315 -2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 5.1191 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 6.8418 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0683 5.3041 -2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3731 3.9401 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8093 2.5547 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2047 0.7664 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1444 0.3825 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2338 1.3398 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7574 2.6086 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 -0.1799 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1844 0.7860 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3319 2.3850 3.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4152 2.6807 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1172 3.8804 2.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9676 2.3429 -3.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 2.6748 -5.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 2.8365 -3.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3778 2.7140 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 0.6816 -2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 0.5040 -4.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 0.5286 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 0.3785 -3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 -1.7600 -3.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 -1.5526 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8596 -1.3042 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 -1.6410 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -3.8814 -2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2715 -3.5907 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8835 -3.2265 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 -4.8770 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3186 -2.4775 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 -4.0233 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0347 -6.2554 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -6.2626 -2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9252 -6.7985 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 -8.0033 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2041 -7.0670 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2005 -6.7634 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0623 -9.2886 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5722 -10.5941 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1305 -9.2694 3.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9298 -8.0429 3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 -9.6157 4.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5995 -10.9898 3.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 -10.5911 2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 -10.7096 4.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3652 -7.9972 2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 -9.0265 3.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 -7.7368 5.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 -8.7062 5.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -6.0282 5.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 -6.3886 3.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 -7.0409 4.5043 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 2 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 27 45 1 0 45 46 1 0 46 47 2 0 46 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 2 0 57 58 1 0 58 59 1 0 59 60 2 0 60 61 1 0 61 62 1 0 62 63 2 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 43 34 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 16 92 1 0 17 93 1 0 18 94 1 0 19 95 1 0 20 96 1 0 21 97 1 0 21 98 1 0 22 99 1 0 22100 1 0 26101 1 0 26102 1 0 27103 1 6 28104 1 0 28105 1 0 32106 1 0 34107 1 6 35108 1 6 36109 1 0 37110 1 1 38111 1 0 39112 1 1 40113 1 0 41114 1 6 42115 1 0 43116 1 6 44117 1 0 48118 1 0 48119 1 0 49120 1 0 49121 1 0 50122 1 0 50123 1 0 51124 1 0 51125 1 0 52126 1 0 52127 1 0 53128 1 0 53129 1 0 54130 1 0 54131 1 0 55132 1 0 55133 1 0 56134 1 0 57135 1 0 58136 1 0 58137 1 0 59138 1 0 60139 1 0 61140 1 0 61141 1 0 62142 1 0 63143 1 0 64144 1 0 64145 1 0 65146 1 0 65147 1 0 66148 1 0 66149 1 0 67150 1 0 67151 1 0 68152 1 0 68153 1 0 69154 1 0 69155 1 0 69156 1 0 M END