Showing metabocard for Tylosin (HMDB0034108)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 18:54:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:53:59 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0034108 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Tylosin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Tylosin, also known as tylan or tartrate, tylosin, belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Tylosin is found, on average, in the highest concentration within milk (cow). Tylosin has also been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make tylosin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Tylosin. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0034108 (Tylosin)Mrv1652312041821292D 64 67 0 0 0 0 999 V2000 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 6.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1027 6.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 0 0 0 0 15 14 2 0 0 0 0 17 16 1 0 0 0 0 23 2 1 0 0 0 0 23 14 1 0 0 0 0 23 18 2 0 0 0 0 24 3 1 0 0 0 0 24 19 1 0 0 0 0 25 4 1 0 0 0 0 26 5 1 0 0 0 0 27 6 1 0 0 0 0 28 7 1 0 0 0 0 29 16 1 0 0 0 0 29 19 1 0 0 0 0 30 18 1 0 0 0 0 30 22 1 0 0 0 0 31 15 1 0 0 0 0 31 24 1 0 0 0 0 32 20 1 0 0 0 0 32 25 1 0 0 0 0 33 13 1 0 0 0 0 33 30 1 0 0 0 0 34 20 1 0 0 0 0 35 21 1 0 0 0 0 37 26 1 0 0 0 0 38 36 1 0 0 0 0 39 25 1 0 0 0 0 39 29 1 0 0 0 0 40 27 1 0 0 0 0 40 36 1 0 0 0 0 41 37 1 0 0 0 0 42 41 1 0 0 0 0 43 28 1 0 0 0 0 44 38 1 0 0 0 0 45 42 1 0 0 0 0 46 8 1 0 0 0 0 46 21 1 0 0 0 0 46 43 1 0 0 0 0 47 9 1 0 0 0 0 47 10 1 0 0 0 0 47 36 1 0 0 0 0 48 17 2 0 0 0 0 49 31 2 0 0 0 0 50 32 1 0 0 0 0 51 34 2 0 0 0 0 52 37 1 0 0 0 0 53 38 1 0 0 0 0 54 43 1 0 0 0 0 55 46 1 0 0 0 0 56 11 1 0 0 0 0 56 41 1 0 0 0 0 57 12 1 0 0 0 0 57 42 1 0 0 0 0 58 22 1 0 0 0 0 58 45 1 0 0 0 0 59 28 1 0 0 0 0 59 35 1 0 0 0 0 60 26 1 0 0 0 0 60 45 1 0 0 0 0 61 27 1 0 0 0 0 61 44 1 0 0 0 0 62 33 1 0 0 0 0 62 34 1 0 0 0 0 63 35 1 0 0 0 0 63 40 1 0 0 0 0 64 39 1 0 0 0 0 64 44 1 0 0 0 0 M END 3D MOL for HMDB0034108 (Tylosin)HMDB0034108 RDKit 3D Tylosin 141144 0 0 0 0 0 0 0 0999 V2000 2.7085 1.7731 -1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 2.6376 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 1.8644 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 1.2768 0.9736 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 1.4297 1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 2.2835 1.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 0.4362 2.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 -0.0399 2.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 0.7447 1.4519 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 -1.5084 2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -2.2225 3.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 -1.8543 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 -0.8064 0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 -0.9560 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 -0.0525 0.9315 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5671 -0.3789 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8575 -1.8412 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1114 0.1128 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3821 -0.4447 -0.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3968 0.4959 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4160 0.2124 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2338 1.4925 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5296 2.4515 1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4815 1.2121 1.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3548 2.1593 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5998 2.7749 -0.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2715 1.1469 -1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4359 0.1922 -1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0524 0.4816 -1.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1929 -0.2117 -1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 0.9957 -2.2581 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9543 1.6711 -2.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 1.8907 -1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9653 -0.9784 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8961 -0.6033 -2.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6156 -2.6335 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 -4.1151 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 -4.6480 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 -5.8082 0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 -2.0850 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 -2.2520 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2289 -3.5487 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 -1.9848 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 -1.4483 -2.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 -2.2837 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2332 -2.0085 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0071 -1.2912 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1332 -2.1324 2.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 -0.0054 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6183 1.0358 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8079 1.9808 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0402 1.4478 0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4155 0.9162 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9196 -0.3488 -0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9997 -0.4216 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4712 -1.8639 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1776 0.4170 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7003 -0.1303 -1.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 1.8372 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6824 2.6358 -0.8235 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9368 3.6779 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5497 1.7381 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0109 0.9662 -2.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8953 1.6007 -3.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 1.0815 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 1.1494 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2191 2.3638 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 3.1993 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 3.4118 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 2.6784 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 0.9240 3.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -0.4445 2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2919 0.1616 3.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 1.3687 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 -1.9367 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 -1.7146 3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 -2.0231 4.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 -3.3056 3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 -2.5936 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 -1.9562 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1049 0.2082 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2551 -2.1562 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7028 -2.4343 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9474 -1.8877 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2881 1.2083 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9910 1.5347 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9516 0.0124 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0493 -0.6413 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9150 3.1740 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8599 1.9384 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2997 3.0736 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4160 0.9093 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5799 2.9303 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5170 3.7756 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3318 1.7247 -2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0164 0.2207 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1965 0.4651 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1277 -0.8576 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8164 -0.7936 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4735 2.3686 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5960 2.2412 -3.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6467 0.8596 -3.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7313 2.7944 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 1.4530 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6112 2.2864 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 -2.0551 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 -0.2322 -2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 -2.5759 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -4.2802 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 -4.7082 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 -3.9565 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7894 -2.3882 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 -0.9664 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -1.4560 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0666 -4.4531 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 -3.6544 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -3.5725 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8368 -2.8256 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2752 -2.4126 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 -1.4129 3.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 -2.8672 2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 -2.6290 2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 0.3672 2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 0.6143 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6685 2.9420 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 2.2887 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6044 0.9239 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7226 -0.1341 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6794 -2.5770 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9612 -2.1131 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -1.8865 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9238 0.3687 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6952 -0.1977 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3237 2.2043 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0478 4.3139 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2909 3.2721 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6826 4.3614 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1956 2.6921 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2961 0.8809 -4.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4870 2.5211 -3.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8230 1.7503 -3.8794 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 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 18 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 30 34 1 0 34 35 1 0 12 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 36 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 2 0 43 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 47 49 2 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 55 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 60 61 1 0 59 62 1 0 62 63 1 0 63 64 1 0 50 3 1 0 62 53 1 0 34 14 1 0 29 20 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 9 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 14 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 20 86 1 0 21 87 1 0 21 88 1 0 23 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 25 93 1 0 26 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 28 98 1 0 30 99 1 0 32100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 33105 1 0 34106 1 0 35107 1 0 36108 1 0 37109 1 0 37110 1 0 38111 1 0 40112 1 0 40113 1 0 41114 1 0 42115 1 0 42116 1 0 42117 1 0 45118 1 0 46119 1 0 48120 1 0 48121 1 0 48122 1 0 49123 1 0 50124 1 0 51125 1 0 51126 1 0 53127 1 0 55128 1 0 56129 1 0 56130 1 0 56131 1 0 57132 1 0 58133 1 0 59134 1 0 61135 1 0 61136 1 0 61137 1 0 62138 1 0 64139 1 0 64140 1 0 64141 1 0 M END 3D SDF for HMDB0034108 (Tylosin)Mrv1652312041821292D 64 67 0 0 0 0 999 V2000 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 6.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1027 6.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 0 0 0 0 15 14 2 0 0 0 0 17 16 1 0 0 0 0 23 2 1 0 0 0 0 23 14 1 0 0 0 0 23 18 2 0 0 0 0 24 3 1 0 0 0 0 24 19 1 0 0 0 0 25 4 1 0 0 0 0 26 5 1 0 0 0 0 27 6 1 0 0 0 0 28 7 1 0 0 0 0 29 16 1 0 0 0 0 29 19 1 0 0 0 0 30 18 1 0 0 0 0 30 22 1 0 0 0 0 31 15 1 0 0 0 0 31 24 1 0 0 0 0 32 20 1 0 0 0 0 32 25 1 0 0 0 0 33 13 1 0 0 0 0 33 30 1 0 0 0 0 34 20 1 0 0 0 0 35 21 1 0 0 0 0 37 26 1 0 0 0 0 38 36 1 0 0 0 0 39 25 1 0 0 0 0 39 29 1 0 0 0 0 40 27 1 0 0 0 0 40 36 1 0 0 0 0 41 37 1 0 0 0 0 42 41 1 0 0 0 0 43 28 1 0 0 0 0 44 38 1 0 0 0 0 45 42 1 0 0 0 0 46 8 1 0 0 0 0 46 21 1 0 0 0 0 46 43 1 0 0 0 0 47 9 1 0 0 0 0 47 10 1 0 0 0 0 47 36 1 0 0 0 0 48 17 2 0 0 0 0 49 31 2 0 0 0 0 50 32 1 0 0 0 0 51 34 2 0 0 0 0 52 37 1 0 0 0 0 53 38 1 0 0 0 0 54 43 1 0 0 0 0 55 46 1 0 0 0 0 56 11 1 0 0 0 0 56 41 1 0 0 0 0 57 12 1 0 0 0 0 57 42 1 0 0 0 0 58 22 1 0 0 0 0 58 45 1 0 0 0 0 59 28 1 0 0 0 0 59 35 1 0 0 0 0 60 26 1 0 0 0 0 60 45 1 0 0 0 0 61 27 1 0 0 0 0 61 44 1 0 0 0 0 62 33 1 0 0 0 0 62 34 1 0 0 0 0 63 35 1 0 0 0 0 63 40 1 0 0 0 0 64 39 1 0 0 0 0 64 44 1 0 0 0 0 M END > <DATABASE_ID> HMDB0034108 > <DATABASE_NAME> hmdb > <SMILES> CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C\C(\C)=C\C1COC1OC(C)C(O)C(OC)C1OC > <INCHI_IDENTIFIER> InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+ > <INCHI_KEY> WBPYTXDJUQJLPQ-LLMNDNAOSA-N > <FORMULA> C46H77NO17 > <MOLECULAR_WEIGHT> 916.1001 > <EXACT_MASS> 915.519150043 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 141 > <JCHEM_AVERAGE_POLARIZABILITY> 98.81579269695519 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(11E,13E)-6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-16-ethyl-4-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde > <ALOGPS_LOGP> 1.46 > <JCHEM_LOGP> 2.315907304000004 > <ALOGPS_LOGS> -3.64 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 12.953107909450043 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.449610256633935 > <JCHEM_PKA_STRONGEST_BASIC> 7.195317495250497 > <JCHEM_POLAR_SURFACE_AREA> 238.6699999999999 > <JCHEM_REFRACTIVITY> 232.20710000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.11e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-[(11E,13E)-6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-16-ethyl-4-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0034108 (Tylosin)HMDB0034108 RDKit 3D Tylosin 141144 0 0 0 0 0 0 0 0999 V2000 2.7085 1.7731 -1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 2.6376 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 1.8644 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 1.2768 0.9736 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 1.4297 1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 2.2835 1.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 0.4362 2.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 -0.0399 2.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 0.7447 1.4519 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 -1.5084 2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -2.2225 3.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 -1.8543 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 -0.8064 0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 -0.9560 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 -0.0525 0.9315 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5671 -0.3789 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8575 -1.8412 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1114 0.1128 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3821 -0.4447 -0.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3968 0.4959 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4160 0.2124 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2338 1.4925 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5296 2.4515 1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4815 1.2121 1.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3548 2.1593 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5998 2.7749 -0.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2715 1.1469 -1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4359 0.1922 -1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0524 0.4816 -1.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1929 -0.2117 -1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 0.9957 -2.2581 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9543 1.6711 -2.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 1.8907 -1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9653 -0.9784 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8961 -0.6033 -2.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6156 -2.6335 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 -4.1151 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 -4.6480 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 -5.8082 0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 -2.0850 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 -2.2520 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2289 -3.5487 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 -1.9848 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 -1.4483 -2.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 -2.2837 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2332 -2.0085 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0071 -1.2912 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1332 -2.1324 2.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 -0.0054 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6183 1.0358 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8079 1.9808 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0402 1.4478 0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4155 0.9162 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9196 -0.3488 -0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9997 -0.4216 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4712 -1.8639 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1776 0.4170 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7003 -0.1303 -1.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 1.8372 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6824 2.6358 -0.8235 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9368 3.6779 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5497 1.7381 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0109 0.9662 -2.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8953 1.6007 -3.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 1.0815 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 1.1494 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2191 2.3638 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 3.1993 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 3.4118 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 2.6784 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 0.9240 3.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -0.4445 2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2919 0.1616 3.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 1.3687 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 -1.9367 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 -1.7146 3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 -2.0231 4.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 -3.3056 3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 -2.5936 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 -1.9562 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1049 0.2082 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2551 -2.1562 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7028 -2.4343 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9474 -1.8877 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2881 1.2083 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9910 1.5347 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9516 0.0124 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0493 -0.6413 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9150 3.1740 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8599 1.9384 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2997 3.0736 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4160 0.9093 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5799 2.9303 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5170 3.7756 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3318 1.7247 -2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0164 0.2207 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1965 0.4651 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1277 -0.8576 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8164 -0.7936 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4735 2.3686 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5960 2.2412 -3.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6467 0.8596 -3.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7313 2.7944 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 1.4530 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6112 2.2864 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 -2.0551 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 -0.2322 -2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 -2.5759 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -4.2802 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 -4.7082 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 -3.9565 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7894 -2.3882 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 -0.9664 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -1.4560 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0666 -4.4531 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 -3.6544 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -3.5725 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8368 -2.8256 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2752 -2.4126 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 -1.4129 3.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 -2.8672 2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 -2.6290 2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 0.3672 2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 0.6143 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6685 2.9420 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 2.2887 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6044 0.9239 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7226 -0.1341 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6794 -2.5770 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9612 -2.1131 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -1.8865 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9238 0.3687 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6952 -0.1977 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3237 2.2043 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0478 4.3139 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2909 3.2721 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6826 4.3614 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1956 2.6921 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2961 0.8809 -4.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4870 2.5211 -3.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8230 1.7503 -3.8794 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 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 18 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 30 34 1 0 34 35 1 0 12 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 36 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 2 0 43 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 47 49 2 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 55 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 60 61 1 0 59 62 1 0 62 63 1 0 63 64 1 0 50 3 1 0 62 53 1 0 34 14 1 0 29 20 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 9 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 14 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 20 86 1 0 21 87 1 0 21 88 1 0 23 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 25 93 1 0 26 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 28 98 1 0 30 99 1 0 32100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 33105 1 0 34106 1 0 35107 1 0 36108 1 0 37109 1 0 37110 1 0 38111 1 0 40112 1 0 40113 1 0 41114 1 0 42115 1 0 42116 1 0 42117 1 0 45118 1 0 46119 1 0 48120 1 0 48121 1 0 48122 1 0 49123 1 0 50124 1 0 51125 1 0 51126 1 0 53127 1 0 55128 1 0 56129 1 0 56130 1 0 56131 1 0 57132 1 0 58133 1 0 59134 1 0 61135 1 0 61136 1 0 61137 1 0 62138 1 0 64139 1 0 64140 1 0 64141 1 0 M END PDB for HMDB0034108 (Tylosin)HEADER PROTEIN 04-DEC-18 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-DEC-18 0 HETATM 1 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.002 0.000 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.668 6.930 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.001 8.470 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.679 12.730 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 12.003 8.470 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 13.337 6.160 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.669 0.000 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.002 10.780 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.335 9.240 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.002 9.240 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 10.669 6.160 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 10.669 4.620 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 5.335 10.780 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 6.668 11.550 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 12.003 6.930 0.000 0.00 0.00 N+0 HETATM 48 O UNK 0 12.003 -0.770 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 5.335 0.000 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 2.667 0.000 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 12.003 3.850 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 4.001 11.550 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 7.658 12.730 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 6.668 8.470 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -5.335 0.000 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 8.002 4.620 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 1.334 2.310 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 9.336 8.470 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 CONECT 1 13 CONECT 2 23 CONECT 3 24 CONECT 4 25 CONECT 5 26 CONECT 6 27 CONECT 7 28 CONECT 8 46 CONECT 9 47 CONECT 10 47 CONECT 11 56 CONECT 12 57 CONECT 13 1 33 CONECT 14 15 23 CONECT 15 14 31 CONECT 16 17 29 CONECT 17 16 48 CONECT 18 23 30 CONECT 19 24 29 CONECT 20 32 34 CONECT 21 35 46 CONECT 22 30 58 CONECT 23 2 14 18 CONECT 24 3 19 31 CONECT 25 4 32 39 CONECT 26 5 37 60 CONECT 27 6 40 61 CONECT 28 7 43 59 CONECT 29 16 19 39 CONECT 30 18 22 33 CONECT 31 15 24 49 CONECT 32 20 25 50 CONECT 33 13 30 62 CONECT 34 20 51 62 CONECT 35 21 59 63 CONECT 36 38 40 47 CONECT 37 26 41 52 CONECT 38 36 44 53 CONECT 39 25 29 64 CONECT 40 27 36 63 CONECT 41 37 42 56 CONECT 42 41 45 57 CONECT 43 28 46 54 CONECT 44 38 61 64 CONECT 45 42 58 60 CONECT 46 8 21 43 55 CONECT 47 9 10 36 CONECT 48 17 CONECT 49 31 CONECT 50 32 CONECT 51 34 CONECT 52 37 CONECT 53 38 CONECT 54 43 CONECT 55 46 CONECT 56 11 41 CONECT 57 12 42 CONECT 58 22 45 CONECT 59 28 35 CONECT 60 26 45 CONECT 61 27 44 CONECT 62 33 34 CONECT 63 35 40 CONECT 64 39 44 MASTER 0 0 0 0 0 0 0 0 64 0 134 0 END 3D PDB for HMDB0034108 (Tylosin)COMPND HMDB0034108 HETATM 1 C1 UNL 1 2.709 1.773 -1.825 1.00 0.00 C HETATM 2 C2 UNL 1 3.159 2.638 -0.674 1.00 0.00 C HETATM 3 C3 UNL 1 3.368 1.864 0.612 1.00 0.00 C HETATM 4 O1 UNL 1 2.212 1.277 0.974 1.00 0.00 O HETATM 5 C4 UNL 1 1.065 1.430 1.598 1.00 0.00 C HETATM 6 O2 UNL 1 0.132 2.283 1.493 1.00 0.00 O HETATM 7 C5 UNL 1 0.685 0.436 2.681 1.00 0.00 C HETATM 8 C6 UNL 1 -0.755 -0.040 2.427 1.00 0.00 C HETATM 9 O3 UNL 1 -1.337 0.745 1.452 1.00 0.00 O HETATM 10 C7 UNL 1 -0.756 -1.508 2.069 1.00 0.00 C HETATM 11 C8 UNL 1 -1.411 -2.223 3.268 1.00 0.00 C HETATM 12 C9 UNL 1 -1.445 -1.854 0.799 1.00 0.00 C HETATM 13 O4 UNL 1 -2.154 -0.806 0.215 1.00 0.00 O HETATM 14 C10 UNL 1 -3.514 -0.956 0.161 1.00 0.00 C HETATM 15 O5 UNL 1 -4.242 -0.053 0.932 1.00 0.00 O HETATM 16 C11 UNL 1 -5.567 -0.379 0.873 1.00 0.00 C HETATM 17 C12 UNL 1 -5.858 -1.841 1.119 1.00 0.00 C HETATM 18 C13 UNL 1 -6.111 0.113 -0.451 1.00 0.00 C HETATM 19 O6 UNL 1 -7.382 -0.445 -0.566 1.00 0.00 O HETATM 20 C14 UNL 1 -8.397 0.496 -0.494 1.00 0.00 C HETATM 21 C15 UNL 1 -9.416 0.212 0.579 1.00 0.00 C HETATM 22 C16 UNL 1 -10.234 1.492 0.756 1.00 0.00 C HETATM 23 C17 UNL 1 -9.530 2.451 1.692 1.00 0.00 C HETATM 24 O7 UNL 1 -11.481 1.212 1.315 1.00 0.00 O HETATM 25 C18 UNL 1 -10.355 2.159 -0.578 1.00 0.00 C HETATM 26 O8 UNL 1 -11.600 2.775 -0.654 1.00 0.00 O HETATM 27 C19 UNL 1 -10.271 1.147 -1.693 1.00 0.00 C HETATM 28 C20 UNL 1 -11.436 0.192 -1.695 1.00 0.00 C HETATM 29 O9 UNL 1 -9.052 0.482 -1.721 1.00 0.00 O HETATM 30 C21 UNL 1 -5.193 -0.212 -1.569 1.00 0.00 C HETATM 31 N1 UNL 1 -4.837 0.996 -2.258 1.00 0.00 N HETATM 32 C22 UNL 1 -5.954 1.671 -2.874 1.00 0.00 C HETATM 33 C23 UNL 1 -4.006 1.891 -1.496 1.00 0.00 C HETATM 34 C24 UNL 1 -3.965 -0.978 -1.260 1.00 0.00 C HETATM 35 O10 UNL 1 -2.896 -0.603 -2.116 1.00 0.00 O HETATM 36 C25 UNL 1 -0.616 -2.633 -0.202 1.00 0.00 C HETATM 37 C26 UNL 1 -0.674 -4.115 0.086 1.00 0.00 C HETATM 38 C27 UNL 1 -2.088 -4.648 0.010 1.00 0.00 C HETATM 39 O11 UNL 1 -2.273 -5.808 0.283 1.00 0.00 O HETATM 40 C28 UNL 1 0.640 -2.085 -0.662 1.00 0.00 C HETATM 41 C29 UNL 1 1.934 -2.252 -0.008 1.00 0.00 C HETATM 42 C30 UNL 1 2.229 -3.549 0.665 1.00 0.00 C HETATM 43 C31 UNL 1 3.016 -1.985 -1.035 1.00 0.00 C HETATM 44 O12 UNL 1 2.653 -1.448 -2.139 1.00 0.00 O HETATM 45 C32 UNL 1 4.411 -2.284 -0.872 1.00 0.00 C HETATM 46 C33 UNL 1 5.233 -2.008 0.096 1.00 0.00 C HETATM 47 C34 UNL 1 5.007 -1.291 1.345 1.00 0.00 C HETATM 48 C35 UNL 1 5.133 -2.132 2.616 1.00 0.00 C HETATM 49 C36 UNL 1 4.748 -0.005 1.470 1.00 0.00 C HETATM 50 C37 UNL 1 4.618 1.036 0.459 1.00 0.00 C HETATM 51 C38 UNL 1 5.808 1.981 0.669 1.00 0.00 C HETATM 52 O13 UNL 1 7.040 1.448 0.553 1.00 0.00 O HETATM 53 C39 UNL 1 7.415 0.916 -0.649 1.00 0.00 C HETATM 54 O14 UNL 1 7.920 -0.349 -0.507 1.00 0.00 O HETATM 55 C40 UNL 1 9.000 -0.422 0.359 1.00 0.00 C HETATM 56 C41 UNL 1 9.471 -1.864 0.388 1.00 0.00 C HETATM 57 C42 UNL 1 10.178 0.417 -0.071 1.00 0.00 C HETATM 58 O15 UNL 1 10.700 -0.130 -1.234 1.00 0.00 O HETATM 59 C43 UNL 1 9.675 1.837 -0.279 1.00 0.00 C HETATM 60 O16 UNL 1 10.682 2.636 -0.824 1.00 0.00 O HETATM 61 C44 UNL 1 10.937 3.678 0.063 1.00 0.00 C HETATM 62 C45 UNL 1 8.550 1.738 -1.287 1.00 0.00 C HETATM 63 O17 UNL 1 9.011 0.966 -2.351 1.00 0.00 O HETATM 64 C46 UNL 1 8.895 1.601 -3.571 1.00 0.00 C HETATM 65 H1 UNL 1 1.928 1.081 -1.411 1.00 0.00 H HETATM 66 H2 UNL 1 3.549 1.149 -2.184 1.00 0.00 H HETATM 67 H3 UNL 1 2.219 2.364 -2.611 1.00 0.00 H HETATM 68 H4 UNL 1 4.049 3.199 -0.948 1.00 0.00 H HETATM 69 H5 UNL 1 2.354 3.412 -0.480 1.00 0.00 H HETATM 70 H6 UNL 1 3.670 2.678 1.349 1.00 0.00 H HETATM 71 H7 UNL 1 0.755 0.924 3.664 1.00 0.00 H HETATM 72 H8 UNL 1 1.310 -0.445 2.698 1.00 0.00 H HETATM 73 H9 UNL 1 -1.292 0.162 3.377 1.00 0.00 H HETATM 74 H10 UNL 1 -1.983 1.369 1.862 1.00 0.00 H HETATM 75 H11 UNL 1 0.274 -1.937 2.069 1.00 0.00 H HETATM 76 H12 UNL 1 -2.407 -1.715 3.399 1.00 0.00 H HETATM 77 H13 UNL 1 -0.796 -2.023 4.142 1.00 0.00 H HETATM 78 H14 UNL 1 -1.545 -3.306 3.036 1.00 0.00 H HETATM 79 H15 UNL 1 -2.255 -2.594 1.079 1.00 0.00 H HETATM 80 H16 UNL 1 -3.746 -1.956 0.634 1.00 0.00 H HETATM 81 H17 UNL 1 -6.105 0.208 1.677 1.00 0.00 H HETATM 82 H18 UNL 1 -5.255 -2.156 1.990 1.00 0.00 H HETATM 83 H19 UNL 1 -5.703 -2.434 0.220 1.00 0.00 H HETATM 84 H20 UNL 1 -6.947 -1.888 1.405 1.00 0.00 H HETATM 85 H21 UNL 1 -6.288 1.208 -0.323 1.00 0.00 H HETATM 86 H22 UNL 1 -7.991 1.535 -0.366 1.00 0.00 H HETATM 87 H23 UNL 1 -8.952 0.012 1.565 1.00 0.00 H HETATM 88 H24 UNL 1 -10.049 -0.641 0.334 1.00 0.00 H HETATM 89 H25 UNL 1 -8.915 3.174 1.080 1.00 0.00 H HETATM 90 H26 UNL 1 -8.860 1.938 2.409 1.00 0.00 H HETATM 91 H27 UNL 1 -10.300 3.074 2.192 1.00 0.00 H HETATM 92 H28 UNL 1 -11.416 0.909 2.237 1.00 0.00 H HETATM 93 H29 UNL 1 -9.580 2.930 -0.757 1.00 0.00 H HETATM 94 H30 UNL 1 -11.517 3.776 -0.638 1.00 0.00 H HETATM 95 H31 UNL 1 -10.332 1.725 -2.653 1.00 0.00 H HETATM 96 H32 UNL 1 -12.016 0.221 -0.734 1.00 0.00 H HETATM 97 H33 UNL 1 -12.196 0.465 -2.480 1.00 0.00 H HETATM 98 H34 UNL 1 -11.128 -0.858 -1.951 1.00 0.00 H HETATM 99 H35 UNL 1 -5.816 -0.794 -2.315 1.00 0.00 H HETATM 100 H36 UNL 1 -6.473 2.369 -2.172 1.00 0.00 H HETATM 101 H37 UNL 1 -5.596 2.241 -3.754 1.00 0.00 H HETATM 102 H38 UNL 1 -6.647 0.860 -3.232 1.00 0.00 H HETATM 103 H39 UNL 1 -3.731 2.794 -2.104 1.00 0.00 H HETATM 104 H40 UNL 1 -3.111 1.453 -1.070 1.00 0.00 H HETATM 105 H41 UNL 1 -4.611 2.286 -0.656 1.00 0.00 H HETATM 106 H42 UNL 1 -4.134 -2.055 -1.549 1.00 0.00 H HETATM 107 H43 UNL 1 -3.245 -0.232 -2.964 1.00 0.00 H HETATM 108 H44 UNL 1 -1.318 -2.576 -1.111 1.00 0.00 H HETATM 109 H45 UNL 1 -0.357 -4.280 1.113 1.00 0.00 H HETATM 110 H46 UNL 1 -0.156 -4.708 -0.693 1.00 0.00 H HETATM 111 H47 UNL 1 -2.862 -3.957 -0.288 1.00 0.00 H HETATM 112 H48 UNL 1 0.789 -2.388 -1.750 1.00 0.00 H HETATM 113 H49 UNL 1 0.479 -0.966 -0.774 1.00 0.00 H HETATM 114 H50 UNL 1 2.194 -1.456 0.754 1.00 0.00 H HETATM 115 H51 UNL 1 2.067 -4.453 0.024 1.00 0.00 H HETATM 116 H52 UNL 1 1.868 -3.654 1.696 1.00 0.00 H HETATM 117 H53 UNL 1 3.359 -3.573 0.801 1.00 0.00 H HETATM 118 H54 UNL 1 4.837 -2.826 -1.754 1.00 0.00 H HETATM 119 H55 UNL 1 6.275 -2.413 -0.030 1.00 0.00 H HETATM 120 H56 UNL 1 5.342 -1.413 3.439 1.00 0.00 H HETATM 121 H57 UNL 1 5.944 -2.867 2.535 1.00 0.00 H HETATM 122 H58 UNL 1 4.198 -2.629 2.875 1.00 0.00 H HETATM 123 H59 UNL 1 4.596 0.367 2.508 1.00 0.00 H HETATM 124 H60 UNL 1 4.729 0.614 -0.544 1.00 0.00 H HETATM 125 H61 UNL 1 5.669 2.942 0.129 1.00 0.00 H HETATM 126 H62 UNL 1 5.697 2.289 1.762 1.00 0.00 H HETATM 127 H63 UNL 1 6.604 0.924 -1.389 1.00 0.00 H HETATM 128 H64 UNL 1 8.723 -0.134 1.393 1.00 0.00 H HETATM 129 H65 UNL 1 8.679 -2.577 0.633 1.00 0.00 H HETATM 130 H66 UNL 1 9.961 -2.113 -0.592 1.00 0.00 H HETATM 131 H67 UNL 1 10.318 -1.886 1.134 1.00 0.00 H HETATM 132 H68 UNL 1 10.924 0.369 0.749 1.00 0.00 H HETATM 133 H69 UNL 1 11.695 -0.198 -1.194 1.00 0.00 H HETATM 134 H70 UNL 1 9.324 2.204 0.697 1.00 0.00 H HETATM 135 H71 UNL 1 10.048 4.314 0.254 1.00 0.00 H HETATM 136 H72 UNL 1 11.291 3.272 1.028 1.00 0.00 H HETATM 137 H73 UNL 1 11.683 4.361 -0.409 1.00 0.00 H HETATM 138 H74 UNL 1 8.196 2.692 -1.672 1.00 0.00 H HETATM 139 H75 UNL 1 9.296 0.881 -4.335 1.00 0.00 H HETATM 140 H76 UNL 1 9.487 2.521 -3.665 1.00 0.00 H HETATM 141 H77 UNL 1 7.823 1.750 -3.879 1.00 0.00 H CONECT 1 2 65 66 67 CONECT 2 3 68 69 CONECT 3 4 50 70 CONECT 4 5 CONECT 5 6 6 7 CONECT 7 8 71 72 CONECT 8 9 10 73 CONECT 9 74 CONECT 10 11 12 75 CONECT 11 76 77 78 CONECT 12 13 36 79 CONECT 13 14 CONECT 14 15 34 80 CONECT 15 16 CONECT 16 17 18 81 CONECT 17 82 83 84 CONECT 18 19 30 85 CONECT 19 20 CONECT 20 21 29 86 CONECT 21 22 87 88 CONECT 22 23 24 25 CONECT 23 89 90 91 CONECT 24 92 CONECT 25 26 27 93 CONECT 26 94 CONECT 27 28 29 95 CONECT 28 96 97 98 CONECT 30 31 34 99 CONECT 31 32 33 CONECT 32 100 101 102 CONECT 33 103 104 105 CONECT 34 35 106 CONECT 35 107 CONECT 36 37 40 108 CONECT 37 38 109 110 CONECT 38 39 39 111 CONECT 40 41 112 113 CONECT 41 42 43 114 CONECT 42 115 116 117 CONECT 43 44 44 45 CONECT 45 46 46 118 CONECT 46 47 119 CONECT 47 48 49 49 CONECT 48 120 121 122 CONECT 49 50 123 CONECT 50 51 124 CONECT 51 52 125 126 CONECT 52 53 CONECT 53 54 62 127 CONECT 54 55 CONECT 55 56 57 128 CONECT 56 129 130 131 CONECT 57 58 59 132 CONECT 58 133 CONECT 59 60 62 134 CONECT 60 61 CONECT 61 135 136 137 CONECT 62 63 138 CONECT 63 64 CONECT 64 139 140 141 END SMILES for HMDB0034108 (Tylosin)CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C\C(\C)=C\C1COC1OC(C)C(O)C(OC)C1OC INCHI for HMDB0034108 (Tylosin)InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+ 3D Structure for HMDB0034108 (Tylosin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C46H77NO17 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 916.1001 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 915.519150043 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(11E,13E)-6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-16-ethyl-4-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-[(11E,13E)-6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-16-ethyl-4-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 1401-69-0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C\C(\C)=C\C1COC1OC(C)C(O)C(OC)C1OC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+ | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WBPYTXDJUQJLPQ-LLMNDNAOSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic oxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Organooxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Carbohydrates and carbohydrate conjugates | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Aminoglycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
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Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways | Not Available
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | FDB012374 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00018311 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 4865403 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | C01457 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Tylosin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 6260974 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | 17658 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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