HMDB0300112 RDKit 3D DG(i-20:0/0:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 125124 0 0 0 0 0 0 0 0999 V2000 -18.3358 0.9734 1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3767 0.0518 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6890 0.8644 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7510 0.6460 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4880 -0.4067 -2.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5617 -1.3318 -2.8251 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.8788 -0.6492 -3.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6374 -1.9635 -1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6036 -1.3378 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6988 -1.9682 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6935 -1.2490 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7646 -1.8202 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7314 -1.1817 1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4622 0.1869 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4473 0.8425 1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5378 0.2390 2.6849 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2298 1.2219 3.6809 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2277 -0.0974 1.9653 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5431 -1.0582 1.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7354 1.1181 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4197 0.7929 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9139 1.9693 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6028 1.6092 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0314 2.4710 -1.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 0.3915 -0.7915 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 -0.0946 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 0.6149 -0.6959 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6882 1.9567 -0.9726 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 -0.0076 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 0.5674 -0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 1.8542 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 2.6705 -1.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 2.3658 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 1.2321 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 0.1854 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6163 0.8215 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3215 -0.1428 -1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0045 -1.2517 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9985 -0.7213 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0659 0.0713 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8772 -0.7077 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5410 -1.8648 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4289 -1.4648 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5431 -0.5570 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5056 -1.1401 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5823 -0.1324 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3940 0.3116 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1610 -0.7151 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9534 -0.1369 1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7100 -1.2406 2.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8510 0.9880 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1691 0.4043 2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7266 1.4975 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6892 1.7432 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5960 -0.3410 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9019 -0.8047 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0825 1.7169 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1749 1.3474 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2248 0.0310 -2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0300 -1.0858 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2410 -2.0717 -3.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4263 0.1614 -3.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8370 -2.9886 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4638 -0.3097 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8626 -2.9902 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5861 -0.2472 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9046 -2.8756 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1160 -1.7457 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0992 0.7268 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2581 1.9019 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8899 -0.6108 3.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2540 1.3856 3.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5108 -0.4152 2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8927 -0.6221 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6246 1.9850 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4401 1.4013 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7013 0.5507 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5316 -0.0575 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6312 2.3836 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6444 2.7686 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -1.1930 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 -0.0557 -2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 0.5018 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7711 2.5221 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 -1.0916 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 0.0899 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0109 2.9329 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 3.0930 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1626 0.7619 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7367 1.6370 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9793 -0.5784 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 -0.3412 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 1.5486 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 1.4426 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0123 0.3888 -2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5433 -0.6431 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5161 -1.9051 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2377 -1.9006 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -0.1646 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4561 -1.6101 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6247 0.9903 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7996 0.4214 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1979 -1.0992 -2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6254 -0.0052 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1785 -2.4270 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7985 -2.5967 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9172 -2.4218 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8968 -1.0068 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0937 0.3916 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1162 -0.2695 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8681 -2.1286 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9184 -1.2642 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2009 -0.5637 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0664 0.7453 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7729 0.8819 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1339 1.0676 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9367 -1.1802 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5765 -1.5530 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2189 0.2487 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8848 -0.8869 3.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0793 -2.1539 2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6545 -1.3970 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2973 1.9643 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4701 0.7638 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5513 1.1623 2.1235 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 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 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 6 7 62 1 0 8 63 1 0 9 64 1 0 10 65 1 0 11 66 1 0 12 67 1 0 13 68 1 0 14 69 1 0 15 70 1 0 16 71 1 1 17 72 1 0 18 73 1 1 19 74 1 0 20 75 1 0 20 76 1 0 21 77 1 0 21 78 1 0 22 79 1 0 22 80 1 0 26 81 1 0 26 82 1 0 27 83 1 1 28 84 1 0 29 85 1 0 29 86 1 0 33 87 1 0 33 88 1 0 34 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 36 93 1 0 36 94 1 0 37 95 1 0 37 96 1 0 38 97 1 0 38 98 1 0 39 99 1 0 39100 1 0 40101 1 0 40102 1 0 41103 1 0 41104 1 0 42105 1 0 42106 1 0 43107 1 0 43108 1 0 44109 1 0 44110 1 0 45111 1 0 45112 1 0 46113 1 0 46114 1 0 47115 1 0 47116 1 0 48117 1 0 48118 1 0 49119 1 0 50120 1 0 50121 1 0 50122 1 0 51123 1 0 51124 1 0 51125 1 0 M END