HMDB0008222 RDKit 3D PC(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 136135 0 0 0 0 0 0 0 0999 V2000 2.7681 2.2254 6.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1662 1.6622 5.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 0.2192 5.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 -0.3883 5.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 0.3414 4.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 0.0757 5.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 0.9826 6.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 2.4240 6.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 3.2085 6.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 3.9341 5.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0531 4.0873 4.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6668 5.5187 4.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 6.1750 2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 5.6892 1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 5.9193 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 5.0425 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 3.5769 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 2.9051 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 2.0190 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 1.5778 -1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 0.0892 -1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 -0.4281 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 0.3648 0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 -1.7959 -0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 -2.2194 0.6858 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3112 -2.6327 1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 -3.6739 1.2442 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 -3.9882 2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 -3.3390 3.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 -5.0186 1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 -4.5970 2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 -3.2635 1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6348 -3.4413 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0192 -2.1328 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -2.4313 -1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6396 -1.2944 -2.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -0.4676 -2.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7498 0.8319 -2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 1.6193 -2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 2.3900 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 3.7112 -1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2642 4.5044 -2.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 5.1776 -2.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 6.4466 -3.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 7.4415 -2.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2686 8.2567 -4.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -3.2877 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -2.8906 -0.4246 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4903 -4.1486 -0.5510 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.8938 -3.5400 -0.4643 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2831 -5.2866 0.6904 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.3607 -4.8436 -2.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 -4.9163 -2.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1648 -5.5836 -3.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9158 -5.7567 -4.5703 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.4178 -4.5095 -5.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 -6.6712 -5.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8783 -6.3020 -3.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 3.3230 6.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8058 1.8258 6.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 1.9020 7.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 1.8233 4.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 2.2740 4.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 -0.3907 5.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 -1.4969 5.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 1.3491 4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8755 -0.2246 3.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 -0.9791 6.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 0.7485 7.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 2.7230 7.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 2.6629 5.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5315 3.1254 7.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 4.5107 5.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 3.5564 4.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 3.6339 3.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 5.9732 4.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 7.2376 2.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 4.7442 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 6.4471 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 6.9900 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5914 5.3266 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 3.2761 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 3.3576 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 3.2272 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 1.5842 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 2.1295 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 1.7435 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 -0.4816 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -0.1675 -2.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 -1.3350 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -2.9609 2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -1.7657 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 -5.9467 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 -5.1976 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8642 -4.4244 3.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7328 -5.3284 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 -2.9253 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 -2.5309 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8376 -3.8902 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5246 -4.1222 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9453 -1.7101 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 -1.4359 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0983 -3.2464 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3982 -2.9398 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 -1.8072 -3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7639 -0.7864 -3.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7040 -1.0113 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6573 1.3041 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 2.2632 -3.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 0.9380 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 1.9383 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 4.2728 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0559 5.2738 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7045 3.9330 -3.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 4.4764 -3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 6.7970 -3.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 8.2180 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 7.1062 -2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3895 9.3413 -3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 8.2004 -4.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 7.8297 -4.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 -3.6192 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 -4.2006 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -5.5191 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 -3.8611 -2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8439 -5.0065 -4.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6591 -6.5877 -3.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 -3.9573 -5.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 -4.6842 -5.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1077 -3.8095 -4.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 -6.6602 -6.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 -7.7029 -5.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8935 -6.3965 -6.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 -6.4662 -4.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 -7.2564 -3.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 -5.5283 -3.0004 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 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 25 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 55 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 19 85 1 0 20 86 1 0 20 87 1 0 21 88 1 0 21 89 1 0 25 90 1 1 26 91 1 0 26 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 44116 1 0 45117 1 0 45118 1 0 46119 1 0 46120 1 0 46121 1 0 47122 1 0 47123 1 0 53124 1 0 53125 1 0 54126 1 0 54127 1 0 56128 1 0 56129 1 0 56130 1 0 57131 1 0 57132 1 0 57133 1 0 58134 1 0 58135 1 0 58136 1 0 M CHG 2 51 -1 55 1 M END