HMDB0262905 RDKit 3D PA(18:1(12Z)-2OH(9,10)/13:0) 110109 0 0 0 0 0 0 0 0999 V2000 12.1397 0.1756 3.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4277 -0.4812 2.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7231 -1.7011 2.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9970 -2.4539 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8888 -1.7213 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8317 -1.2582 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4636 -0.0147 2.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0269 1.1291 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9348 1.8370 0.5478 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4452 2.9217 -0.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 0.8563 -0.4528 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2557 0.4054 -1.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2915 1.6443 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6223 0.7621 -2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 -0.3480 -1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 -1.2642 -2.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -0.4753 -3.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -1.3038 -4.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -2.3966 -3.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2369 -1.6982 -2.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -1.7067 -1.4625 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -1.0890 -3.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 -0.3810 -2.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 0.9425 -1.8738 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0193 0.9231 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 0.1147 0.3214 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4687 0.0902 1.6487 P 0 0 0 0 0 5 0 0 0 0 0 0 0.9794 0.2239 1.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 1.3517 2.7103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 -1.3511 2.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1797 1.5163 -1.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 2.6611 -1.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0913 3.1153 -2.8859 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 3.3021 -1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1971 2.5019 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1385 1.1628 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9044 1.3023 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9275 2.0660 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3276 1.5037 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3800 0.1197 1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7703 -0.4373 1.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2935 -0.5287 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6965 -1.1116 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7130 -2.4744 1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8487 -3.4365 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4549 0.1132 4.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3857 1.2085 3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0697 -0.3626 3.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7407 0.2724 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 -0.7359 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9749 -1.3622 3.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4066 -2.4128 3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7713 -2.7869 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6197 -3.4150 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3960 -2.5246 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2639 -0.9996 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3196 -2.0259 2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6487 0.1788 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8726 0.8988 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3784 1.8782 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1123 2.2013 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1858 2.6065 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8775 0.0355 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3068 1.0032 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 2.4975 -1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 2.0697 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4179 0.3422 -2.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 1.3913 -2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 -0.9790 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 0.0856 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 -1.6893 -3.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7589 -2.0982 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 0.0818 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 0.3147 -3.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -1.7889 -5.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -0.6296 -4.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 -2.9393 -4.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 -3.0649 -3.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 -1.0378 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 -0.1876 -3.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 1.5752 -2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 1.9853 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 0.7888 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 1.0457 3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -1.9588 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8092 3.6716 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0993 4.2492 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2691 2.2669 -2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1129 3.0596 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3189 0.5736 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0810 0.6303 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8439 0.2696 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9123 1.7498 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0027 3.1259 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6323 2.0201 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7813 1.6046 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9409 2.1538 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0563 0.2174 3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6686 -0.5332 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8573 -1.3823 2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4007 0.2960 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3871 0.4924 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6306 -1.0859 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2813 -0.4131 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0516 -1.1841 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7835 -2.8394 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5210 -2.4988 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0238 -3.7623 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4621 -4.2978 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3906 -2.9547 -0.4646 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 1 0 9 11 1 0 11 12 1 0 11 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 1 0 20 21 2 0 20 22 1 0 22 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 27 30 1 0 24 31 1 0 31 32 1 0 32 33 2 0 32 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 44 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 1 10 62 1 0 11 63 1 1 12 64 1 0 13 65 1 0 13 66 1 0 14 67 1 0 14 68 1 0 15 69 1 0 15 70 1 0 16 71 1 0 16 72 1 0 17 73 1 0 17 74 1 0 18 75 1 0 18 76 1 0 19 77 1 0 19 78 1 0 23 79 1 0 23 80 1 0 24 81 1 6 25 82 1 0 25 83 1 0 29 84 1 0 30 85 1 0 34 86 1 0 34 87 1 0 35 88 1 0 35 89 1 0 36 90 1 0 36 91 1 0 37 92 1 0 37 93 1 0 38 94 1 0 38 95 1 0 39 96 1 0 39 97 1 0 40 98 1 0 40 99 1 0 41100 1 0 41101 1 0 42102 1 0 42103 1 0 43104 1 0 43105 1 0 44106 1 0 44107 1 0 45108 1 0 45109 1 0 45110 1 0 M END