HMDB0263667 RDKit 3D PA(18:0/18:3(9,11,15)-OH(13)) 120119 0 0 0 0 0 0 0 0999 V2000 17.1113 1.5043 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0731 1.2566 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4335 -0.0873 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5195 -0.9627 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8761 -2.3189 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8587 -2.3546 1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1540 -3.5226 1.7671 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9723 -1.2026 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6620 -1.3421 1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8269 -0.1709 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5134 -0.1862 1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 1.0735 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9979 1.1404 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9361 0.1014 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 0.2247 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 1.5770 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 1.8060 1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 0.9169 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 0.9393 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 1.4073 -0.8482 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 0.3881 0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 0.3865 -0.8835 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8960 1.5034 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 1.7239 -1.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9545 1.0571 -2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 0.0250 -1.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 1.5801 -3.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 1.9849 -2.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3413 3.0412 -1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0648 2.7760 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8853 2.0147 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4606 0.6892 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6034 0.7766 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2604 -0.5471 -1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8090 -1.1894 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5197 -2.4862 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7139 -2.3331 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7443 -1.3902 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2753 -1.8524 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2880 -0.7927 1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8970 -1.1287 2.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8849 -0.0405 3.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1561 1.2867 3.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.9423 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 -1.8953 -1.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 -3.4080 -1.7375 P 0 0 0 0 0 5 0 0 0 0 0 0 0.9515 -4.4587 -1.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 -3.3242 -3.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 -3.8863 -0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1471 1.4999 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9483 2.5345 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0663 0.7559 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5721 1.3466 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2633 2.0284 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9130 -0.3081 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0566 -0.6780 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2917 -2.3459 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6242 -3.1231 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4645 -2.2132 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4909 -4.1097 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3512 -0.1712 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2452 -2.3373 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2869 0.8229 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9873 -1.1129 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4142 1.9671 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0451 1.1381 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6734 1.0146 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 2.1876 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4534 0.1654 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -0.8921 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3460 0.0640 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 -0.5332 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9945 2.3958 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7864 1.7904 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 1.7420 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 2.8799 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2496 -0.1423 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 1.2523 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 0.7608 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 2.4430 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 1.4242 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2033 2.4280 -3.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7851 0.7433 -3.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7407 1.0784 -2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4807 2.4552 -3.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7555 3.9480 -2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4071 3.4297 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9848 3.8436 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 2.4453 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2646 1.9233 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7398 2.6892 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7018 -0.0755 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8666 0.2689 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4406 1.2694 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5756 1.4439 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5140 -1.2100 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0543 -0.3415 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9027 -1.4471 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3869 -0.4655 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8050 -3.1728 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8350 -2.8886 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1716 -3.3173 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3471 -1.9355 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3444 -0.3687 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5743 -1.3006 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7168 -2.8548 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4389 -1.7813 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6659 0.1448 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0202 -0.5904 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0694 -1.1699 3.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4251 -2.1015 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3088 -0.2700 4.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6884 0.0501 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9078 1.6146 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7637 2.0666 3.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1993 1.0982 3.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 -1.3182 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 -0.9909 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 -2.8828 -3.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 -4.0616 -0.8273 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 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 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 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 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 22 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 9 62 1 0 10 63 1 0 11 64 1 0 12 65 1 0 12 66 1 0 13 67 1 0 13 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 16 73 1 0 16 74 1 0 17 75 1 0 17 76 1 0 18 77 1 0 18 78 1 0 22 79 1 6 23 80 1 0 23 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 48119 1 0 49120 1 0 M END