HMDB0051543 RDKit 3D TG(22:1(13Z)/14:1(9Z)/O-18:0) 170169 0 0 0 0 0 0 0 0999 V2000 -8.0627 -2.2371 -2.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5760 -2.0622 -2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3486 -1.3248 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9811 -2.1084 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7708 -1.3119 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1365 -1.6682 2.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4797 -2.9856 2.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 -2.7017 2.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 -3.9615 2.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 -4.0391 3.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 -3.3351 4.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -1.8413 4.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 -1.2823 2.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 0.1920 2.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 0.8426 3.7969 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 0.8970 1.7692 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 2.3181 1.7609 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4137 2.5706 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 2.0912 -0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 2.1155 -1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 1.6227 -2.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 0.2600 -2.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 -0.3870 -4.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 -1.6810 -3.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -2.4678 -4.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -3.0849 -5.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 -4.0265 -5.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -4.8508 -5.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8706 -4.4981 -6.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9142 -3.6576 -5.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 -2.2005 -5.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 -1.3100 -6.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 -1.4919 -8.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2894 -0.4888 -9.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1232 0.9354 -8.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 1.4722 -8.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 0.9614 -7.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 2.9998 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 4.3812 1.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 5.2675 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 4.8206 1.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 6.7074 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 7.4442 2.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8642 6.9557 3.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 5.6794 4.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 5.9751 4.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0281 4.9292 4.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9276 4.2711 5.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1496 3.3638 5.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2355 2.5130 7.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 1.2450 7.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 1.0068 6.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 1.0094 5.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 -0.0528 4.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 -1.3293 5.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 -2.4426 4.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4047 -2.0968 5.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3824 -3.0892 4.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2552 -3.2769 2.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2965 -4.2761 2.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2154 -4.5149 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8272 -5.0712 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6785 -1.4656 -2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2627 -2.0599 -3.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4033 -3.2601 -2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1852 -1.4583 -3.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0467 -3.0123 -2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7814 -0.3230 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2470 -1.2849 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6882 -3.1451 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0985 -2.0185 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2163 -0.3012 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0681 -0.9435 2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 -3.5317 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9151 -3.6032 3.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0462 -2.0297 3.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -2.0946 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 -4.5070 3.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4909 -4.6430 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2429 -3.7813 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 -5.1500 3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0668 -3.6144 4.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 -3.7414 5.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5095 -1.4252 4.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 -1.3534 4.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 -1.5442 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 -1.6487 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 2.6456 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3673 2.0680 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 3.6666 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 1.5941 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 3.1892 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 1.5547 -3.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 2.3133 -3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 -0.4449 -2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 0.2881 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 0.3424 -4.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 -0.5997 -4.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -1.4094 -3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 -2.2332 -3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -1.8051 -5.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8352 -3.2869 -4.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 -3.6655 -6.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -2.2970 -6.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 -3.5006 -4.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -4.7077 -4.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 -5.6338 -4.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 -5.6072 -6.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3996 -5.5167 -6.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 -4.2287 -7.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 -3.7314 -6.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 -4.1183 -4.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 -1.8087 -4.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 -1.9865 -5.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 -1.4461 -7.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8475 -0.2180 -6.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 -1.4091 -7.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 -2.4790 -8.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 -0.8269 -10.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3659 -0.7154 -9.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 1.5021 -9.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9011 1.2456 -8.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0985 1.3360 -9.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9165 2.5964 -8.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 0.2088 -7.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 1.8346 -6.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7205 0.6961 -6.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 2.6831 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 2.6231 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8221 7.1768 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 6.8571 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 7.6607 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 8.5178 2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1317 7.7492 4.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 6.7965 3.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 4.8653 3.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2823 5.5003 5.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 6.2790 3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2051 6.9346 4.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0529 5.4178 4.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0952 4.1591 3.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 5.1046 6.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 3.8023 6.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0352 4.0664 5.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 2.7947 4.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3408 2.3857 7.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8796 3.1789 7.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1789 0.4022 6.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7653 0.9186 8.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 1.9132 7.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 0.1582 7.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0223 1.8670 4.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 0.0396 3.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -1.6318 5.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2415 -1.4192 6.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 -3.4173 5.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 -2.4992 3.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6617 -1.9654 6.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6691 -1.1112 4.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4034 -2.7086 4.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1991 -4.0826 4.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4462 -2.3012 2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2581 -3.7113 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3127 -3.8874 2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1732 -5.2445 3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2492 -3.5170 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0191 -5.1590 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 -4.2513 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -5.6947 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4738 -5.6906 1.5898 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 1 0 21 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 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 17 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 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 50 51 1 0 51 52 1 0 52 53 1 0 53 54 2 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 61 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 17 88 1 1 18 89 1 0 18 90 1 0 20 91 1 0 20 92 1 0 21 93 1 0 21 94 1 0 22 95 1 0 22 96 1 0 23 97 1 0 23 98 1 0 24 99 1 0 24100 1 0 25101 1 0 25102 1 0 26103 1 0 26104 1 0 27105 1 0 27106 1 0 28107 1 0 28108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 45136 1 0 45137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 48142 1 0 48143 1 0 49144 1 0 49145 1 0 50146 1 0 50147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 60165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END