HMDB0264291 RDKit 3D PA(18:3(9,11,15)-OH(13)/18:3(9Z,12Z,15Z)) 114113 0 0 0 0 0 0 0 0999 V2000 15.0430 1.5855 4.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0307 2.0295 3.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9952 0.8871 2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0416 0.6315 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8654 1.5317 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7441 2.0700 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7042 1.8085 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5713 0.9818 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 1.8120 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3224 1.5421 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2184 0.4064 -2.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8791 0.7927 -3.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 1.5205 -3.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 0.9708 -3.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9053 0.7395 -2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4976 0.1678 -2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 1.0159 -2.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 0.2812 -2.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 0.6102 -3.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0969 -0.8549 -1.6711 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -1.6634 -1.4337 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4077 -1.5380 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 -2.3849 0.3201 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 -2.5495 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 -1.8029 2.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2318 -3.5487 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6002 -3.2096 1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3480 -2.2135 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7724 -0.8463 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5705 0.0790 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0215 0.1115 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7285 1.0530 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1953 1.0627 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7511 0.3562 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1993 0.4139 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7884 -0.2784 1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2181 -0.3362 2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4150 -1.2669 3.2557 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9372 0.9364 2.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9212 1.8324 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4206 3.0535 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3738 4.0018 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9423 3.4504 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 -3.1479 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 -3.7058 -1.1527 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 -4.7967 -0.6855 P 0 0 0 0 0 5 0 0 0 0 0 0 3.4454 -4.9373 -1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 -6.3760 -0.7987 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6728 -4.7103 0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9053 0.9182 4.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0385 2.4692 5.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0823 1.0505 4.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0370 2.5720 2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3040 2.8097 3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8597 0.1637 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1085 -0.2767 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9470 1.0741 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0249 2.4545 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5862 2.7129 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6533 2.2283 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5078 0.0385 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6545 0.5546 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3615 2.6999 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4523 2.2338 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5740 -0.3832 -1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2460 -0.1045 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9423 -0.1510 -4.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7398 1.4020 -3.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7449 2.6041 -3.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6588 1.6935 -5.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5003 1.6157 -4.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2043 0.0135 -4.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 0.0104 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 1.6713 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 -0.0013 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4993 -0.8231 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 1.2823 -3.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 1.9661 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -1.3835 -2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -1.8949 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 -0.4787 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -4.4235 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3599 -4.0304 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 -2.9564 3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 -4.1770 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4216 -2.2509 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3747 -2.6554 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 -0.3867 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7591 -0.8771 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4264 -0.1707 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1606 1.0944 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4847 -0.9160 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1752 0.4271 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5118 0.7421 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3144 2.0622 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8247 1.6727 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1154 -0.2562 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7960 1.0236 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0774 -0.8843 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6905 -0.8491 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2456 -1.7520 3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9799 0.7147 2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4642 1.4967 3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3057 1.5558 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0301 3.3751 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8966 4.9336 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2885 4.2290 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2402 2.6867 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9579 3.0586 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0019 4.2687 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 -3.6948 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 -3.1156 -2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 -6.4238 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3568 -4.0387 1.0798 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 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 21 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 17 78 1 0 21 79 1 6 22 80 1 0 22 81 1 0 26 82 1 0 26 83 1 0 27 84 1 0 27 85 1 0 28 86 1 0 28 87 1 0 29 88 1 0 29 89 1 0 30 90 1 0 30 91 1 0 31 92 1 0 31 93 1 0 32 94 1 0 32 95 1 0 33 96 1 0 34 97 1 0 35 98 1 0 36 99 1 0 37100 1 0 38101 1 0 39102 1 0 39103 1 0 40104 1 0 41105 1 0 42106 1 0 42107 1 0 43108 1 0 43109 1 0 43110 1 0 44111 1 0 44112 1 0 48113 1 0 49114 1 0 M END