HMDB0301596 RDKit 3D 7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyl-CoA 138141 0 0 0 0 0 0 0 0999 V2000 -19.6188 -2.0398 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4349 -1.5045 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6232 -0.5444 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1067 -1.2291 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1771 -2.3692 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9140 -1.9475 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1785 -0.8848 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9353 -0.5257 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7157 -0.8906 0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7919 -0.4340 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3178 -0.6577 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7095 -1.6104 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2763 -1.8560 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2470 -0.8183 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3711 0.4267 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0525 1.2542 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2841 2.5280 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4885 2.6820 1.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 3.7521 1.0357 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 3.5508 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 3.3838 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 3.3975 -0.5205 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 2.5055 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 1.5389 0.7874 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8286 2.6721 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 1.5706 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 1.8166 1.2645 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8019 1.8997 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 1.7246 -0.9697 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2275 2.1862 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4813 2.3192 1.8172 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1866 1.2544 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 1.7175 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0864 1.2787 -1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1112 -0.1692 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 -0.8016 0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 -2.3923 0.6874 P 0 0 0 0 0 5 0 0 0 0 0 0 5.9610 -3.3035 -0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9969 -2.7090 1.9043 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6873 -2.5368 1.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5625 -3.7405 0.5093 P 0 0 0 0 0 5 0 0 0 0 0 0 8.0476 -4.0090 -0.9066 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4311 -5.1766 1.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1838 -3.3135 0.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6062 -2.3299 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0757 -2.0657 0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1898 -1.6533 -0.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2242 -0.7218 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2440 0.1039 -1.5621 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1752 0.6951 -2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5189 1.3912 -3.1713 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8453 1.2670 -3.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6807 1.7899 -4.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1631 2.6117 -5.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9889 1.4892 -4.2529 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4228 0.6846 -3.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5946 0.1785 -2.3069 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2763 0.4544 -2.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1860 0.0103 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4475 0.4110 1.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5596 -0.9872 1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5531 -0.4107 2.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0084 -0.6296 4.2505 P 0 0 0 0 0 5 0 0 0 0 0 0 12.0057 -2.0942 4.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8821 0.1470 5.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5520 0.0047 4.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4127 0.2578 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7963 0.9567 -2.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7646 0.2048 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8535 0.8171 -1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.8024 -1.4746 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.5401 -1.8940 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.5278 -3.1117 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7945 -0.8944 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7877 -2.3382 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2413 0.3161 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8008 -0.1953 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0032 -1.6658 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7005 -0.4864 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9126 -2.8386 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7035 -3.1123 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3125 -2.8667 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1512 -1.5483 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7670 0.0553 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8851 -1.2204 2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8376 0.3058 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1999 -1.1186 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9156 -1.3270 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2676 -2.5982 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9432 -2.7176 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1433 -2.3724 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2648 -1.3029 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0273 -0.5452 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6064 0.3787 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0872 1.1660 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8858 1.3926 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2404 0.7007 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 2.5961 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 4.3260 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 2.4736 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2878 4.2369 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 4.1804 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 2.7477 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 3.6294 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 1.5666 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 0.5911 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 1.9441 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4366 3.2262 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 3.1960 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8569 2.6309 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2769 0.8596 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6986 1.8684 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3633 0.5093 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0814 0.9276 -2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9016 2.2703 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3193 -0.2172 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8869 -0.8078 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3474 -2.2842 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8037 -4.9673 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9800 -1.4073 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4169 -2.6141 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5843 -3.0396 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1831 -1.3157 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1347 0.6513 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1649 2.5349 -5.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7583 3.3005 -5.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4738 0.4848 -3.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5067 0.9122 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8973 0.8005 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3813 -1.4307 2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3419 0.9298 5.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1815 -0.7332 4.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5380 0.2507 -3.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4537 1.7760 -2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8746 1.4748 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6993 1.1687 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2325 0.1413 -2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4314 1.7117 -2.0961 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 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 37 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 41 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 2 0 51 52 1 0 52 53 2 0 53 54 1 0 53 55 1 0 55 56 2 0 56 57 1 0 57 58 2 0 48 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 2 0 63 65 1 0 63 66 1 0 10 67 2 0 67 68 1 0 67 69 1 0 69 70 1 0 69 8 2 0 61 46 1 0 58 49 1 0 58 52 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 20 98 1 0 20 99 1 0 21100 1 0 21101 1 0 22102 1 0 25103 1 0 25104 1 0 26105 1 0 26106 1 0 27107 1 0 30108 1 0 31109 1 0 33110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 39118 1 0 43119 1 0 45120 1 0 45121 1 0 46122 1 0 48123 1 0 50124 1 0 54125 1 0 54126 1 0 56127 1 0 59128 1 0 60129 1 0 61130 1 0 65131 1 0 66132 1 0 68133 1 0 68134 1 0 68135 1 0 70136 1 0 70137 1 0 70138 1 0 M END