HMDB0115388 RDKit 3D PA(22:5(7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)) 127126 0 0 0 0 0 0 0 0999 V2000 -15.3940 -1.2309 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8829 -1.3405 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8882 -0.7996 1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7038 0.1606 2.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4400 0.9136 2.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0383 0.8434 3.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9776 0.3985 4.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7997 -0.1996 3.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7231 -0.4603 2.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8497 0.1362 1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8352 1.1300 1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0856 2.3914 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1955 2.8561 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8506 2.2880 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8504 1.9459 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6065 0.7612 -1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2857 -0.3985 -1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9388 -0.9300 -1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 0.1119 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4753 0.5730 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8308 -0.6067 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7313 -1.0650 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 -2.1773 -0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 -0.3456 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 -0.8844 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 0.0449 -1.5152 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4642 -0.3549 -2.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -0.5891 -3.7814 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 -1.0656 -5.0696 P 0 0 0 0 0 5 0 0 0 0 0 0 1.0198 -0.7368 -6.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 -0.3320 -4.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 -2.7552 -4.9355 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2859 0.2931 -0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 1.4778 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 2.4932 -0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 1.4545 1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6855 2.0492 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 1.2011 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3608 1.7333 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4925 1.1052 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6142 -0.3207 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8555 -1.1941 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 -1.9389 -1.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0045 -2.0496 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2319 -1.6449 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 -0.7002 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9159 0.1670 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1800 -0.0163 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3854 0.3826 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6797 0.2250 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8520 -1.2059 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1232 -1.6179 1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4492 -1.0077 3.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6588 0.4640 3.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8589 -2.2310 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5602 -1.1092 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1888 -0.4865 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6491 -2.3838 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9411 -0.7253 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8874 -1.2908 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5840 0.4637 2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7009 0.6953 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7526 2.0026 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8516 1.2729 4.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9811 0.4954 5.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8560 0.2863 4.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6844 -1.2458 4.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4187 -1.2300 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8932 -0.1534 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8124 0.7637 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9984 1.4382 2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0318 2.8800 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4332 3.7818 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1501 3.1840 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4741 1.5671 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0758 2.7863 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6482 0.6361 -2.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1335 -0.2417 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0632 -1.2129 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1215 -1.1552 -2.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6827 -1.8430 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9805 -0.2436 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2153 1.0316 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1937 1.0925 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6094 1.2778 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5491 -1.4235 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4607 -0.1603 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 -0.9537 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -1.9082 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 1.0438 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 -1.2167 -2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 0.5501 -2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 0.6166 -4.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 -3.2456 -5.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 2.0937 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 0.4094 1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 2.0385 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 3.0851 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 0.1384 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 1.3706 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3517 2.7873 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3712 1.6030 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 -0.7113 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4591 -0.3042 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0361 -1.1503 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9444 -2.5486 -2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1700 -3.1670 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8663 -1.6178 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4352 -2.2468 -2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9425 -0.4986 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8441 1.2463 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0537 -0.0892 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1907 -1.0548 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0384 0.6355 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5634 -0.2726 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3340 1.4467 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4763 0.5711 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5685 0.8704 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9673 -1.4862 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7382 -1.8541 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1083 -2.7433 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9533 -1.3525 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6720 -1.2645 3.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3897 -1.5273 3.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8354 0.8646 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8563 1.0003 3.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6232 0.6905 3.6096 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 29 32 1 0 26 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 2 0 46 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 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 19 82 1 0 19 83 1 0 20 84 1 0 20 85 1 0 21 86 1 0 21 87 1 0 25 88 1 0 25 89 1 0 26 90 1 6 27 91 1 0 27 92 1 0 31 93 1 0 32 94 1 0 36 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 38 99 1 0 38100 1 0 39101 1 0 40102 1 0 41103 1 0 41104 1 0 42105 1 0 43106 1 0 44107 1 0 44108 1 0 45109 1 0 46110 1 0 47111 1 0 47112 1 0 48113 1 0 48114 1 0 49115 1 0 49116 1 0 50117 1 0 50118 1 0 51119 1 0 51120 1 0 52121 1 0 52122 1 0 53123 1 0 53124 1 0 54125 1 0 54126 1 0 54127 1 0 M END