HMDB0046078 RDKit 3D TG(20:0/18:3(9Z,12Z,15Z)/14:1(9Z)) 159158 0 0 0 0 0 0 0 0999 V2000 3.5453 -7.3982 3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 -6.9027 4.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 -5.6241 4.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 -4.5316 4.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 -4.4880 5.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -3.5718 4.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 -2.5253 4.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 -2.1998 6.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 -2.2229 6.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 -1.2745 6.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4434 0.0732 7.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2252 0.8338 6.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 1.0988 5.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 1.9065 4.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0783 3.2495 5.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 4.1763 4.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8825 4.5618 3.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 3.5516 2.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 2.4273 2.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 3.8856 0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 2.9178 -0.2545 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7488 2.6532 -1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 2.2087 -0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 1.8619 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 1.9556 -2.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7161 1.4062 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 0.8300 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 -0.3881 -1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 -1.2465 -2.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8348 -0.7402 -3.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 0.2752 -3.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 0.6650 -5.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 1.2266 -5.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 2.4499 -6.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6049 3.4372 -6.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0326 4.6863 -5.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9758 5.3304 -6.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 6.5434 -5.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 3.5470 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1391 3.7943 -0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3238 4.3078 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5422 4.6094 -1.9255 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3749 4.4857 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6822 3.0962 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3182 2.1862 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4244 0.7701 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0455 0.2152 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0079 -1.1746 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5385 -1.6222 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4354 -2.9377 1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 -3.4664 1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 -3.7952 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 -4.2679 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 -4.8278 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -4.1007 -2.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -3.8093 -2.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 -3.1618 -4.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5333 -2.8776 -4.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 -2.3146 -5.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6547 -1.0467 -5.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 -0.4620 -7.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 -8.0132 2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 -6.5061 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 -7.9976 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9739 -7.6537 5.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 -7.0712 4.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 -5.6212 4.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 -3.6010 5.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 -4.4446 6.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 -5.5106 4.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 -3.7667 3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 -1.8713 3.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 -3.0494 6.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 -1.3649 6.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 -3.2223 6.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 -1.5919 6.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 0.3359 8.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 0.7569 6.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6881 0.5237 7.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3674 1.8984 7.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 0.2956 4.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 1.8326 5.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 1.3574 4.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 1.9756 3.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 3.1461 6.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 3.7858 5.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 5.1260 5.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0764 3.6886 4.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 5.4792 2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 4.9269 3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 2.0147 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 3.5452 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 1.8411 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 2.2763 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 0.6534 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7195 0.7062 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0689 1.6538 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 -0.1160 -2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 -1.0234 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 -2.1048 -3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 -1.8281 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 -0.3165 -4.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2974 -1.5915 -4.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7986 -0.1452 -3.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6325 1.1701 -3.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3199 1.3319 -4.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9262 -0.2857 -5.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 0.5876 -6.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 2.7553 -7.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9746 3.7768 -7.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.0873 -5.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6393 4.4262 -4.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 5.3980 -5.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 4.6121 -6.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4149 5.6471 -7.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 7.4483 -6.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 6.6130 -5.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 6.5985 -4.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 2.8950 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 4.4999 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9616 5.0777 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2592 4.9543 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4207 3.2645 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7825 2.7175 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7315 2.0680 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3476 2.4663 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0071 0.1127 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9457 0.8596 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3902 0.8697 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5358 0.1309 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3623 -1.1432 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5688 -1.8904 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 -1.5946 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9783 -0.8209 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7332 -2.7855 3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0456 -3.6880 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9072 -4.3911 2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3287 -2.6498 2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 -4.4289 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 -2.7657 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -4.9303 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 -3.3390 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 -5.2991 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 -5.8009 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 -3.0861 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 -4.5980 -2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 -4.7723 -2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8077 -3.1433 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -3.8394 -4.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6287 -2.1884 -3.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 -2.1774 -3.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 -3.7989 -4.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 -3.0819 -6.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4644 -2.0706 -6.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 -1.2253 -5.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1566 -0.3041 -5.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3346 0.3623 -7.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 -0.0894 -7.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -1.2316 -8.0958 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 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 21 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 1 0 53 54 1 0 54 55 1 0 55 56 1 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 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 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 16 88 1 0 17 89 1 0 17 90 1 0 21 91 1 1 22 92 1 0 22 93 1 0 26 94 1 0 26 95 1 0 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 34109 1 0 35110 1 0 35111 1 0 36112 1 0 36113 1 0 37114 1 0 37115 1 0 38116 1 0 38117 1 0 38118 1 0 39119 1 0 39120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 50135 1 0 50136 1 0 51137 1 0 51138 1 0 52139 1 0 52140 1 0 53141 1 0 53142 1 0 54143 1 0 54144 1 0 55145 1 0 55146 1 0 56147 1 0 56148 1 0 57149 1 0 57150 1 0 58151 1 0 58152 1 0 59153 1 0 59154 1 0 60155 1 0 60156 1 0 61157 1 0 61158 1 0 61159 1 0 M END