HMDB0052503 RDKit 3D TG(18:2(9Z,12Z)/14:1(9Z)/20:2n6) 157156 0 0 0 0 0 0 0 0999 V2000 -6.5219 0.7778 -6.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 -0.0506 -5.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5272 -0.1421 -5.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7494 -0.7397 -6.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 -0.0715 -7.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 0.4509 -8.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 0.4413 -7.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 -0.2635 -8.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 -0.2882 -7.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 1.0961 -7.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 1.0920 -6.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7496 0.3148 -5.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 0.8501 -4.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 0.1200 -3.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 -0.6976 -2.8658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 0.3141 -2.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5033 -0.3207 -1.0655 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5481 0.6380 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 1.6593 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 2.6742 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 2.6807 1.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 3.7436 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 3.4140 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4525 2.2639 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5271 2.5011 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3491 3.6543 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5260 4.0711 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6586 3.0443 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8151 2.4801 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8864 1.1861 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8721 0.1342 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7297 -0.7400 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1459 -0.9275 2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5626 -0.3383 3.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5319 0.4659 3.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 -0.4331 4.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3808 0.4460 5.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 -0.3909 5.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 -1.4184 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 -2.1237 0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -1.8064 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 -0.6441 1.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -2.6448 2.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 -2.1532 3.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -2.5057 2.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 -1.9031 3.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 -2.2695 2.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 -1.9269 1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 -2.0585 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8497 -3.2345 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7181 -3.7127 1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1711 -4.0620 3.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4537 -3.4958 4.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 -2.3801 4.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5547 -2.7082 5.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8773 -2.0115 6.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 -0.8153 6.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0569 0.4096 6.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3313 1.6669 7.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3456 2.7969 7.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7628 4.1215 7.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9148 0.1575 -7.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4057 1.3726 -6.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7875 1.5372 -6.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4593 0.3437 -4.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4589 -1.0737 -5.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 -0.7111 -4.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1324 0.9045 -4.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7311 -1.0314 -5.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2182 -1.7883 -6.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7754 -0.0087 -8.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 0.9327 -9.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3453 0.1048 -6.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0916 1.5529 -7.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -1.2904 -8.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2438 0.3347 -9.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -0.8183 -6.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 -0.8358 -8.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5189 1.6601 -8.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 1.6566 -6.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 2.1723 -6.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6021 0.7254 -7.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7412 0.3717 -4.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7629 -5.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 1.9091 -4.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 0.8539 -4.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5112 -0.8910 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 0.1165 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 1.1922 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2252 3.8050 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 4.7366 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1072 4.3075 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9017 3.1672 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0472 2.1473 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 1.3713 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1197 1.5891 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0250 2.6568 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 4.5893 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6622 3.5190 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9358 5.0342 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2904 4.3049 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3586 2.3169 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6025 3.5131 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8567 3.2014 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9728 0.8410 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2034 0.5749 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8255 -0.5162 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3183 -1.2556 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2768 -1.5931 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5430 0.1909 3.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8270 -1.2652 3.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 0.9493 4.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1000 1.2698 3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8783 -0.7067 3.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6575 -1.3379 4.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 0.9584 5.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9623 1.1488 4.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2434 0.0015 5.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -0.3978 6.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 -1.4337 5.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1668 -2.1891 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 -1.0846 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3097 -2.4525 3.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 -3.7072 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 -2.5697 4.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 -1.0468 3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 -3.6075 2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -2.2125 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 -0.8031 3.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 -2.3381 4.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6433 -3.3678 3.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3182 -1.7529 3.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -0.8151 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9348 -2.4359 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 -1.1857 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 -1.6900 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4764 -3.1617 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 -4.1294 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1708 -4.7329 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6954 -3.1347 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -4.8911 3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9982 -3.8142 5.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8485 -2.1422 3.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 -1.4494 4.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1515 -3.5981 5.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7409 -2.2911 6.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9382 -0.9733 7.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1757 -0.6113 6.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8362 0.2224 7.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5762 0.5334 5.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9376 1.6033 8.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5552 1.8586 6.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1958 2.5803 7.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7193 2.8562 6.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0311 4.8694 6.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6489 4.1048 7.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1622 4.4628 8.4471 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 2 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 2 0 14 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 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 17 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 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 2 0 53 54 1 0 54 55 1 0 55 56 2 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 17 87 1 1 18 88 1 0 18 89 1 0 22 90 1 0 22 91 1 0 23 92 1 0 23 93 1 0 24 94 1 0 24 95 1 0 25 96 1 0 25 97 1 0 26 98 1 0 26 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 38119 1 0 38120 1 0 39121 1 0 39122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 53142 1 0 54143 1 0 54144 1 0 55145 1 0 56146 1 0 57147 1 0 57148 1 0 58149 1 0 58150 1 0 59151 1 0 59152 1 0 60153 1 0 60154 1 0 61155 1 0 61156 1 0 61157 1 0 M END