HMDB0113160 RDKit 3D PE-NMe(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 136135 0 0 0 0 0 0 0 0999 V2000 2.2409 7.1505 3.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 7.5108 2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 8.7640 1.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 8.9586 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8694 7.8598 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 8.2562 -1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 7.5371 -2.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 6.1620 -1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 5.2076 -2.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 4.5326 -3.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 4.5911 -2.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 3.2673 -2.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 2.8136 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 3.5572 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 2.6898 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 2.8306 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0983 3.9701 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 3.5661 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 2.6677 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 1.2169 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 0.4463 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 -1.0091 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 -1.5036 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 -1.8592 -2.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 -3.2191 -2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5857 -3.9572 -3.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 -3.9053 -3.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7664 -4.3491 -2.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 -4.7842 -1.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1349 -4.2977 -3.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 -3.0562 -3.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 -2.5924 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9355 -1.3679 -1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -0.6176 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0259 -1.1705 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3862 -2.2293 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4096 -2.5109 2.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 -2.2858 3.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 -1.7304 4.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 -2.6237 5.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 -2.8175 6.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9192 -3.4851 7.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4298 -4.8416 8.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 -5.3475 7.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 -5.3479 6.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1979 -6.0677 6.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -3.7637 -1.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 -3.2712 -2.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -3.8690 -2.8528 P 0 0 0 0 0 5 0 0 0 0 0 0 6.0572 -5.0038 -3.8649 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 -4.5038 -1.3374 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0090 -2.6863 -3.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3387 -1.5043 -3.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2972 -0.4256 -3.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0525 -0.7026 -5.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9328 0.4062 -5.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 6.5727 4.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 8.0301 4.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 6.4800 3.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6138 6.6713 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 7.6368 2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 9.6708 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 9.9938 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 6.8879 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9964 7.8905 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 9.2745 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7729 7.9344 -3.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 5.8142 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 6.1764 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 5.0876 -3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 3.8558 -4.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 4.9520 -3.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6105 5.3534 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 2.5589 -3.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 1.7972 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4701 3.7541 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 4.5473 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4512 1.7652 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 2.0776 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 4.5246 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 4.6740 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 3.1045 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1367 4.5119 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 2.6082 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 3.0893 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.0639 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 0.8004 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 0.6025 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 0.9030 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -3.6601 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 -5.0694 -3.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2201 -3.6759 -4.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 -5.1080 -2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1259 -4.6515 -4.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 -2.2169 -3.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9492 -3.2375 -3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6575 -3.4180 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 -2.4247 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 -0.6246 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9280 -1.6580 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 0.3444 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 -0.1228 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2134 -0.2996 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0325 -1.5243 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 -3.1992 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4369 -1.8594 1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3783 -2.9410 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0778 -2.5289 4.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 -0.7706 5.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -1.4559 3.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 -2.2052 5.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 -3.5878 4.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2212 -3.2972 6.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6702 -1.7442 6.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 -2.7709 8.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8439 -3.3241 8.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 -5.0429 9.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2655 -5.5967 7.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 -6.4269 8.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 -4.8231 8.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 -5.7998 5.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 -4.2966 6.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 -7.1173 6.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 -5.5135 7.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 -5.9349 5.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 -4.8498 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9532 -3.5513 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9812 -3.8555 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -1.5811 -4.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 -1.1708 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7217 0.4996 -4.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0386 -0.3408 -3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6351 -1.5649 -5.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4597 0.9331 -6.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0327 1.1150 -4.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9288 0.0386 -5.7036 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 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 1 0 41 42 1 0 42 43 1 0 43 44 1 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 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 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 0 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 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 46125 1 0 47126 1 0 47127 1 0 51128 1 0 53129 1 0 53130 1 0 54131 1 0 54132 1 0 55133 1 0 56134 1 0 56135 1 0 56136 1 0 M END