HMDB0263479 RDKit 3D PA(17:0/20:4(6E,8Z,11Z,14Z)-OH(5S)) 121120 0 0 0 0 0 0 0 0999 V2000 -17.7122 0.0635 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5116 0.6527 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1146 0.3511 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0581 0.9309 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6962 0.5754 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4709 -0.8530 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5518 -1.5273 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5292 -1.0528 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4196 0.3170 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4141 1.1290 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1608 0.9232 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8225 -0.3335 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7818 -1.0392 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9099 -0.6599 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 -1.4532 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9617 -1.1206 2.3405 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7470 -1.0574 3.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3143 0.2157 2.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4852 0.3746 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 -0.5657 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 -0.3159 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 -0.2777 -1.5093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 -0.1175 -0.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 0.1203 -1.5397 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5941 -0.9731 -1.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 -1.2709 -0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 -0.5660 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 0.5667 -0.6542 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 -1.1857 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3636 -2.0808 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 -1.4578 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1177 -0.3452 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7600 -0.6999 1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7483 -1.7488 1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0477 -1.8337 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2917 -1.9871 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9250 -1.0144 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5373 0.3650 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0498 0.1840 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8051 1.4758 -1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6207 2.1945 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0378 1.5602 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4757 1.2646 1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1269 0.3268 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 1.5243 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 1.7859 -2.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3617 3.4164 -2.7271 P 0 0 0 0 0 5 0 0 0 0 0 0 2.5908 3.8402 -1.3037 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 3.6499 -3.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0398 4.2903 -3.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.7918 -0.1699 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4471 0.7652 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1398 -0.8601 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2598 0.3414 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5502 1.7779 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9964 0.6620 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0544 -0.7804 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1633 0.6205 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1340 2.0359 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8798 0.8932 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8943 1.2494 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1816 -1.4374 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5686 -2.6473 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6945 -1.6857 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5749 -1.5215 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3087 0.7236 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6010 2.1742 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1927 1.6784 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2838 1.3664 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3677 -0.7476 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5665 -1.9916 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0006 0.2319 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7546 -2.3526 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2751 -1.9448 2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4887 -1.7136 3.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6346 0.4382 3.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0485 1.0415 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1277 0.2510 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1462 1.4313 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 -1.6166 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 -0.3168 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 0.0391 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 -0.6685 -2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 -1.8649 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 -0.3652 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 -1.8195 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8632 -2.4285 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 -3.0346 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1341 -2.2008 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9289 -1.0027 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6435 0.3132 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2265 0.3468 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9613 -0.7754 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2748 0.2761 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9914 -1.7747 2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2442 -2.7981 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7388 -1.0176 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5658 -2.7560 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3784 -2.3674 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7404 -2.9638 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9251 -0.9418 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4996 -1.3917 -2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2521 0.9498 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2023 0.9097 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2917 -0.5554 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3131 -0.2414 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4594 2.1954 -1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8724 1.3035 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5457 2.5096 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2426 3.1501 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6891 2.2605 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4764 0.6197 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0346 2.2437 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5594 0.7768 2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7640 0.9190 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4900 -0.4013 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8660 -0.3206 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 1.9501 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1608 2.1542 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 4.0123 -4.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3961 3.7454 -3.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 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 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 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 1 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 24 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 13 71 1 0 14 72 1 0 15 73 1 0 16 74 1 1 17 75 1 0 18 76 1 0 18 77 1 0 19 78 1 0 19 79 1 0 20 80 1 0 20 81 1 0 24 82 1 6 25 83 1 0 25 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 43114 1 0 44115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 49120 1 0 50121 1 0 M END