HMDB0044690 RDKit 3D TG(18:0/14:0/20:4(8Z,11Z,14Z,17Z)) 159158 0 0 0 0 0 0 0 0999 V2000 3.4478 1.1575 8.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 0.1655 6.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 0.9113 5.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 0.7212 5.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 -0.2371 5.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 -1.2802 6.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 -1.4114 7.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 -0.4776 7.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -1.2277 7.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 -0.9604 6.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 0.1368 5.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 -0.4129 4.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 -0.1337 3.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4915 0.8059 3.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8560 0.1549 3.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9245 -0.4903 1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6776 0.4490 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7781 -0.3366 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5021 0.5589 -1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1380 1.1315 -1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7886 2.1739 -2.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1832 0.4691 -0.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8993 0.9979 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 0.1095 -0.0662 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6570 0.8125 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 2.0789 0.6484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 3.0520 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 2.8635 0.6252 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 4.3812 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 5.2306 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4777 6.5970 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 7.4846 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 7.5104 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 8.4397 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 8.3414 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 8.6135 -2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 8.4758 -3.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6837 8.6531 -4.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 8.5155 -5.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 7.1968 -5.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 5.9958 -5.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4235 4.7748 -5.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 3.4758 -5.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6931 2.3484 -5.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0272 0.9960 -5.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8939 -1.1254 -0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -2.3849 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 -2.5127 0.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 -3.6045 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4349 -4.0474 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3729 -5.2756 -2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -5.6756 -1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 -6.7206 -2.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -8.0978 -2.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 -8.3775 -3.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5112 -9.9271 -2.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 -10.3195 -3.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 -9.7601 -2.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -10.2218 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7015 -9.6607 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6453 -8.1498 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 0.5925 8.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 1.9994 7.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.5205 8.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2843 -0.2413 6.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 -0.5734 7.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 1.7492 5.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 1.4640 4.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 -0.8201 4.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4268 0.2826 5.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 -2.0668 6.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0637 -2.2684 7.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -0.1254 8.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 0.3575 6.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7437 -2.0613 8.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4636 -1.5650 6.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6698 0.8336 5.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4258 0.7450 5.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 -1.1587 3.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 -0.6893 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 1.2825 4.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4226 1.6573 2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9634 -0.6299 3.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6132 0.9429 3.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3243 -1.4261 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0010 -0.8253 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6802 0.8904 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4818 1.2137 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7979 -0.7374 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0687 -1.1730 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5449 -0.0994 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1989 1.3934 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 2.0568 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 0.9745 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 0.0314 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 0.9305 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 0.2185 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 4.1387 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 4.9086 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 5.2821 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 4.6824 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 6.6491 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 7.0753 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 8.5095 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 7.1662 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 6.5003 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1669 7.7633 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 8.2953 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 9.4786 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 9.1000 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 7.3502 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 9.5931 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 7.8048 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7472 7.4626 -2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 9.2941 -2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 9.6510 -4.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 7.9106 -4.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 8.5146 -6.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 9.3635 -5.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 7.1144 -6.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0007 7.0311 -4.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 6.0074 -4.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 5.9647 -6.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8735 4.8493 -4.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 4.9087 -6.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 3.4057 -4.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 3.3821 -6.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 2.4258 -6.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 2.4095 -4.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8591 0.7382 -6.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 1.0909 -5.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 0.2225 -4.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 -4.4039 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 -3.4440 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 -4.3355 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 -3.2987 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 -4.9293 -2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -5.9978 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -5.8818 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6455 -4.6962 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4915 -6.3708 -3.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 -6.7496 -2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 -8.7910 -3.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 -8.3910 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -8.0380 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6126 -8.0267 -4.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1244 -10.2102 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1697 -10.3073 -3.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 -9.8853 -4.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0749 -11.4058 -3.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0638 -8.6754 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 -10.2306 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -9.9519 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 -11.3390 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4591 -9.9858 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7358 -9.9947 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 -7.8514 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 -7.6674 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 -7.8458 -0.8169 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 2 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 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 2 0 27 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 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 24 46 1 0 46 47 1 0 47 48 2 0 47 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 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 18 89 1 0 18 90 1 0 19 91 1 0 19 92 1 0 23 93 1 0 23 94 1 0 24 95 1 1 25 96 1 0 25 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 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 39118 1 0 39119 1 0 40120 1 0 40121 1 0 41122 1 0 41123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 45132 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