HMDB0290718 RDKit 3D SM(d20:1/20:4(5Z,8Z,11Z,14Z)-OH(17)) 138137 0 0 0 0 0 0 0 0999 V2000 -0.4568 3.2780 -6.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 1.7821 -6.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 1.0372 -7.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 -0.4442 -7.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 -1.0543 -6.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -0.7240 -5.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 -1.3897 -4.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -1.0306 -4.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 -1.6559 -3.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 -1.3536 -1.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9773 0.1009 -1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 0.2294 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 1.6600 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 1.8387 1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 1.2251 1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 1.3704 2.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 0.3536 3.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 0.5119 5.0831 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1444 1.7035 4.9577 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 -0.5758 5.3196 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8422 -1.8759 5.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.7006 6.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 -3.2274 7.2164 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.3938 -4.3192 6.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 -3.3096 8.8605 O 0 0 0 0 0 1 0 0 0 0 0 0 2.0173 -3.4590 6.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 -4.6998 5.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -4.9378 4.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 -3.9669 3.7783 N 0 0 0 0 0 4 0 0 0 0 0 0 4.3605 -4.4438 2.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.7721 3.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -2.7055 4.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3113 -0.6510 4.1843 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 -0.1307 4.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1025 0.4633 5.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 -0.2576 2.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 0.5368 2.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5286 0.4035 1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6509 0.8739 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3124 0.1584 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7548 -1.1684 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9300 -2.3356 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 -2.5695 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6497 -1.5926 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5913 -1.5303 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 -0.4067 -1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 0.9498 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 1.5703 -2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 2.7065 -3.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 3.5001 -2.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 4.8879 -2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9335 5.4440 -3.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 5.7334 -2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 7.1285 -1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 7.1936 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 3.8845 -6.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 3.5905 -6.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 3.5194 -7.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 1.5333 -5.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 1.5868 -6.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 1.3583 -8.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0937 1.3634 -7.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3632 -0.8986 -8.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 -0.7058 -7.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 -0.7087 -5.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 -2.1438 -6.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 0.3645 -5.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -1.1951 -6.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9295 -1.1864 -3.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 -2.4912 -4.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5893 -1.2954 -5.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 0.0814 -4.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6364 -2.7734 -3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 -1.4244 -3.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 -1.8972 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9782 -1.7206 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 0.5461 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 0.6700 -2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0281 -0.3018 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 -0.3144 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 2.1457 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 2.2046 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 2.9205 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 1.3153 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 1.6928 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 0.1549 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 2.3709 3.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 -0.6454 3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 0.6415 5.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 1.6408 4.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 -0.1740 6.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 -2.4617 4.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 -2.5013 6.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 -5.4573 6.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -4.8977 5.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1061 -4.8219 5.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 -5.9677 4.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -5.3603 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3641 -4.5612 3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 -3.6519 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 -4.6349 3.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -3.6121 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 -2.8359 3.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -2.8704 5.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -2.0257 4.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -2.2308 3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9186 -1.1587 3.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -1.3169 2.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7815 0.1119 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2962 0.1409 3.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4420 1.6000 3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8971 -0.5995 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4190 1.0746 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2666 1.9115 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6562 0.6956 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6979 -1.4007 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2993 -1.1368 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5346 -3.2831 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2956 -3.6094 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 -0.6061 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1224 -2.0525 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 -2.4825 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 -0.4865 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 1.5417 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 0.9955 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 1.1263 -3.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 3.1258 -4.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 3.0500 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 3.6180 -3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 4.7339 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1635 5.6258 -4.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4467 5.7984 -2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 5.2682 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 7.7635 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 7.6075 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 6.6195 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 8.2598 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 6.9373 0.5234 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 1 0 7 8 1 0 8 9 1 0 9 10 1 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 2 0 17 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 23 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 20 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 1 0 51 52 1 0 51 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 6 68 1 0 7 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 9 74 1 0 10 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 17 88 1 0 18 89 1 1 19 90 1 0 20 91 1 1 21 92 1 0 21 93 1 0 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 30 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 32106 1 0 33107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 49127 1 0 50128 1 0 50129 1 0 51130 1 0 52131 1 0 53132 1 0 53133 1 0 54134 1 0 54135 1 0 55136 1 0 55137 1 0 55138 1 0 M CHG 2 25 -1 29 1 M END