HMDB0013467 RDKit 3D SM(d18:0/22:2(13Z,16Z)(OH)) 142141 0 0 0 0 0 0 0 0999 V2000 -5.2856 0.4553 -2.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 1.8416 -2.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7168 2.2756 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3865 3.6216 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9371 3.7041 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 2.7056 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 2.9524 2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 4.3037 2.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 4.3905 3.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 4.6230 4.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 4.8243 5.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 3.7504 6.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9822 3.7171 7.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 2.6413 8.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 1.3062 7.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 0.1148 8.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -1.1716 7.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 -1.2926 6.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -2.5636 5.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6828 -2.6601 4.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 -2.8016 5.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 -3.6049 3.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 -3.3615 2.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 -2.6027 3.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 -3.9519 1.4544 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 -3.6677 0.7236 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9686 -2.2783 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 -2.3691 -0.7724 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 -0.8872 -1.5260 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.8232 -1.0345 -2.9937 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 0.3101 -0.9066 O 0 0 0 0 0 1 0 0 0 0 0 0 1.0730 -0.5046 -1.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 -1.6632 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1938 -1.4697 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -0.6248 0.5485 N 0 0 0 0 0 4 0 0 0 0 0 0 3.8012 0.7100 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 -1.1099 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 -0.5203 1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 -4.6442 -0.2948 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7746 -5.9004 0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 -4.7319 -1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 -5.6179 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 -5.7949 -2.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 -4.8737 -3.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -5.1414 -4.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 -4.2231 -5.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -2.7448 -5.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 -2.4471 -5.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 -1.1147 -4.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 0.1106 -5.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 0.5717 -5.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 1.9210 -6.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 2.9908 -5.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 4.3054 -6.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 5.3636 -5.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3403 0.5378 -3.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 0.1922 -3.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2159 -0.2292 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 1.7959 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9342 2.5510 -3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7940 2.3271 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7139 1.4737 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0209 3.8421 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4866 4.3657 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 4.7118 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 3.5025 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8656 1.6179 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2171 2.0804 2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 5.0442 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8643 4.6111 3.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 4.2543 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 4.6705 4.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0686 5.7709 5.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 4.9752 5.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1406 3.9790 7.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 2.7677 6.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 4.6905 7.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 3.7325 6.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 2.6760 8.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 2.8041 9.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 1.2751 6.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 1.2239 6.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 0.0973 9.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 0.1497 9.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 -2.0017 8.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 -1.2533 7.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 -0.4959 5.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -1.4189 6.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 -2.6065 5.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1383 -3.4428 6.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -1.6103 4.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -3.7279 5.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 -3.5384 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 -4.6652 3.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 -4.5737 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -3.4774 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 -1.9880 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -1.5287 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -2.1971 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -2.3377 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -1.0349 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 -2.4605 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 1.2863 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 1.2168 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 0.6222 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 -2.2033 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6643 -0.6987 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 -0.7608 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 0.3206 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 -1.4722 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 -0.2411 2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5688 -4.3030 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6797 -6.2598 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -4.0462 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -6.3070 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 -6.8644 -2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 -5.5941 -2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 -3.8166 -3.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 -5.1025 -4.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 -6.2163 -5.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 -5.0589 -4.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -4.3294 -6.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 -4.4655 -6.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 -2.4210 -4.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 -2.2177 -6.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 -3.1795 -4.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 -2.7269 -5.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 -1.1778 -3.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -0.9202 -3.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2478 0.9419 -4.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 0.0983 -6.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 0.7527 -5.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 -0.0949 -6.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 2.1347 -7.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 1.7640 -7.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 2.7831 -5.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 3.0799 -4.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 4.5801 -6.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 4.1802 -7.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8509 5.2220 -5.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5742 6.3662 -5.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 5.1733 -4.5311 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 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 1 0 20 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 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 26 39 1 0 39 40 1 0 39 41 1 0 41 42 2 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 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 19 90 1 0 20 91 1 0 21 92 1 0 22 93 1 0 22 94 1 0 25 95 1 0 26 96 1 1 27 97 1 0 27 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 36103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 38111 1 0 39112 1 6 40113 1 0 41114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 49128 1 0 49129 1 0 50130 1 0 50131 1 0 51132 1 0 51133 1 0 52134 1 0 52135 1 0 53136 1 0 53137 1 0 54138 1 0 54139 1 0 55140 1 0 55141 1 0 55142 1 0 M CHG 2 31 -1 35 1 M END