Showing metabocard for Atroviridin-Catr (MMDBc0019770)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-05-15 09:48:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 06:45:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0019770 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Atroviridin-Catr | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Atroviridin-Catr belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Atroviridin-Catr is a moderately acidic compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fdb7491bb88>Mrv1652305152111482D 141143 0 0 0 0 999 V2000 33.5923 -10.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5252 -15.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8107 -14.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0101 -11.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9662 -10.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6673 -18.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2383 -18.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5239 -7.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9758 -10.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5087 -17.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6837 -16.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9692 -7.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7942 -8.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1114 -16.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9364 -15.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9844 -12.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6344 -12.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6989 -10.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3489 -10.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4035 -11.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8936 -10.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4899 -7.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9800 -9.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5100 -15.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6850 -13.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6740 -9.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1443 -10.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9539 -2.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4019 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7609 -2.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4197 -15.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4184 -6.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6568 -3.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0158 -2.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8322 -14.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6114 -6.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9315 -7.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2483 -9.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3804 -14.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1245 -7.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6963 -9.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6660 -14.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6127 -15.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8309 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2396 -14.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7187 -4.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2396 -16.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0777 -3.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5252 -14.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7947 -11.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9528 -18.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2383 -8.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1911 -9.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4638 -3.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5257 -4.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4835 -6.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9934 -8.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0949 -14.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9541 -14.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2801 -14.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5252 -7.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5725 -7.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9513 -10.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9515 -14.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2396 -15.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4078 -12.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9528 -17.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2383 -8.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2286 -5.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5454 -7.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8094 -14.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6686 -14.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4517 -13.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8107 -7.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1924 -11.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6673 -17.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8107 -16.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6673 -8.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8094 -13.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2383 -16.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5239 -11.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9332 -10.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6344 -8.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4504 -8.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8120 -13.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0962 -17.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3817 -7.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5239 -15.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8094 -12.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5239 -10.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1486 -10.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2350 -8.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0975 -14.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8893 -9.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8274 -8.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7582 -10.6338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9515 -15.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5252 -17.2317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9528 -7.7442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7806 -5.3130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9541 -15.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2905 -6.8822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0949 -13.5192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1864 -8.1084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2363 -12.9468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2383 -17.2317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0196 -8.9841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5239 -9.3942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8094 -15.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3830 -14.7567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0962 -7.3317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3817 -17.6442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3640 -11.0779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8094 -11.4567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1047 -9.7610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5265 -14.3442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2788 -7.6673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.8847 -4.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5780 -10.3432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7655 -7.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3992 -11.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2370 -14.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4191 -16.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9528 -9.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4216 -5.7545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3524 -7.8383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5239 -14.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6686 -13.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8386 -12.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8107 -8.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8055 -12.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6673 -16.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8107 -15.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6673 -8.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5239 -13.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9528 -15.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2383 -11.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3457 -11.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8807 -9.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8373 -9.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8120 -13.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27 1 1 0 0 0 0 29 28 2 0 0 0 0 30 28 1 0 0 0 0 33 29 1 0 0 0 0 34 30 2 0 0 0 0 35 31 1 0 0 0 0 36 32 1 0 0 0 0 40 37 1 0 0 0 0 41 38 1 0 0 0 0 42 39 1 0 0 0 0 43 31 1 0 0 0 0 44 32 1 0 0 0 0 49 2 1 0 0 0 0 49 3 1 0 0 0 0 49 45 1 0 0 0 0 50 4 1 0 0 0 0 50 5 1 0 0 0 0 51 6 1 0 0 0 0 51 7 1 0 0 0 0 52 8 1 0 0 0 0 53 9 1 0 0 0 0 54 33 2 0 0 0 0 54 34 1 0 0 0 0 54 46 1 0 0 0 0 55 46 1 0 0 0 0 55 48 1 0 0 0 0 56 37 1 0 0 0 0 57 38 1 0 0 0 0 58 39 1 0 0 0 0 59 45 1 0 0 0 0 60 35 1 0 0 0 0 61 36 1 0 0 0 0 62 40 1 0 0 0 0 63 41 1 0 0 0 0 64 42 1 0 0 0 0 65 47 1 0 0 0 0 66 50 1 0 0 0 0 67 51 1 0 0 0 0 68 52 1 0 0 0 0 69 56 1 0 0 0 0 70 57 1 0 0 0 0 71 58 1 0 0 0 0 72 59 1 0 0 0 0 73 60 1 0 0 0 0 74 61 1 0 0 0 0 75 66 1 0 0 0 0 76 67 1 0 0 0 0 86 10 1 0 0 0 0 86 11 1 0 0 0 0 86 77 1 0 0 0 0 87 12 1 0 0 0 0 87 13 1 0 0 0 0 87 78 1 0 0 0 0 88 14 1 0 0 0 0 88 15 1 0 0 0 0 88 80 1 0 0 0 0 89 16 1 0 0 0 0 89 17 1 0 0 0 0 89 79 1 0 0 0 0 90 18 1 0 0 0 0 90 19 1 0 0 0 0 90 81 1 0 0 0 0 91 20 1 0 0 0 0 91 21 1 0 0 0 0 91 82 1 0 0 0 0 92 22 1 0 0 0 0 92 23 1 0 0 0 0 92 84 1 0 0 0 0 93 24 1 0 0 0 0 93 25 1 0 0 0 0 93 85 1 0 0 0 0 94 26 1 0 0 0 0 94 27 1 0 0 0 0 94 83 1 0 0 0 0 95 62 2 0 0 0 0 96 63 2 0 0 0 0 97 64 2 0 0 0 0 98 47 1 4 0 0 0 98 77 2 0 0 0 0 99 52 1 4 0 0 0 99 78 2 0 0 0 0 100 55 1 4 0 0 0 100 69 2 0 0 0 0 101 59 1 4 0 0 0 101 65 2 0 0 0 0 102 56 1 4 0 0 0 102 70 2 0 0 0 0 103 58 1 4 0 0 0 103 79 2 0 0 0 0 104 57 1 4 0 0 0 104 83 2 0 0 0 0 105 66 1 4 0 0 0 105 73 2 0 0 0 0 106 67 1 4 0 0 0 106 80 2 0 0 0 0 107 53 2 0 0 0 0 107 92 1 4 0 0 0 108 68 2 0 0 0 0 108 90 1 4 0 0 0 109 71 2 0 0 0 0 109 88 1 4 0 0 0 110 72 2 0 0 0 0 110 93 1 4 0 0 0 111 74 2 0 0 0 0 111 87 1 4 0 0 0 112 76 2 0 0 0 0 112 86 1 4 0 0 0 113 75 2 0 0 0 0 113 91 1 4 0 0 0 114 81 2 0 0 0 0 114 89 1 4 0 0 0 115 82 2 0 0 0 0 115 94 1 4 0 0 0 116 43 1 0 0 0 0 116 60 1 0 0 0 0 116 85 1 0 0 0 0 117 44 1 0 0 0 0 117 61 1 0 0 0 0 117 84 1 0 0 0 0 118 48 1 0 0 0 0 119 53 1 0 0 0 0 120 62 1 0 0 0 0 121 63 1 0 0 0 0 122 64 1 0 0 0 0 123 65 1 0 0 0 0 124 68 1 0 0 0 0 125 69 1 0 0 0 0 126 70 1 0 0 0 0 127 71 1 0 0 0 0 128 72 1 0 0 0 0 129 73 1 0 0 0 0 130 74 1 0 0 0 0 131 75 1 0 0 0 0 132 76 1 0 0 0 0 133 77 1 0 0 0 0 134 78 1 0 0 0 0 135 79 1 0 0 0 0 136 80 1 0 0 0 0 137 81 1 0 0 0 0 138 82 1 0 0 0 0 139 83 1 0 0 0 0 140 84 2 0 0 0 0 141 85 2 0 0 0 0 M END 3D SDF for #<Metabolite:0x00007fdb7491bb88>
Mrv1652305152111482D
141143 0 0 0 0 999 V2000
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21.3817 -17.6442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.3640 -11.0779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8094 -11.4567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.1047 -9.7610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.5265 -14.3442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.2788 -7.6673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.8847 -4.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5780 -10.3432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.7655 -7.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.3992 -11.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2370 -14.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4191 -16.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9528 -9.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.4216 -5.7545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.3524 -7.8383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5239 -14.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6686 -13.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8386 -12.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8107 -8.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.8055 -12.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6673 -16.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8107 -15.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6673 -8.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5239 -13.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9528 -15.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2383 -11.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.3457 -11.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.8807 -9.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8373 -9.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8120 -13.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27 1 1 0 0 0 0
29 28 2 0 0 0 0
30 28 1 0 0 0 0
33 29 1 0 0 0 0
34 30 2 0 0 0 0
35 31 1 0 0 0 0
36 32 1 0 0 0 0
40 37 1 0 0 0 0
41 38 1 0 0 0 0
42 39 1 0 0 0 0
43 31 1 0 0 0 0
44 32 1 0 0 0 0
49 2 1 0 0 0 0
49 3 1 0 0 0 0
49 45 1 0 0 0 0
50 4 1 0 0 0 0
50 5 1 0 0 0 0
51 6 1 0 0 0 0
51 7 1 0 0 0 0
52 8 1 0 0 0 0
53 9 1 0 0 0 0
54 33 2 0 0 0 0
54 34 1 0 0 0 0
54 46 1 0 0 0 0
55 46 1 0 0 0 0
55 48 1 0 0 0 0
56 37 1 0 0 0 0
57 38 1 0 0 0 0
58 39 1 0 0 0 0
59 45 1 0 0 0 0
60 35 1 0 0 0 0
61 36 1 0 0 0 0
62 40 1 0 0 0 0
63 41 1 0 0 0 0
64 42 1 0 0 0 0
65 47 1 0 0 0 0
66 50 1 0 0 0 0
67 51 1 0 0 0 0
68 52 1 0 0 0 0
69 56 1 0 0 0 0
70 57 1 0 0 0 0
71 58 1 0 0 0 0
72 59 1 0 0 0 0
73 60 1 0 0 0 0
74 61 1 0 0 0 0
75 66 1 0 0 0 0
76 67 1 0 0 0 0
86 10 1 0 0 0 0
86 11 1 0 0 0 0
86 77 1 0 0 0 0
87 12 1 0 0 0 0
87 13 1 0 0 0 0
87 78 1 0 0 0 0
88 14 1 0 0 0 0
88 15 1 0 0 0 0
88 80 1 0 0 0 0
89 16 1 0 0 0 0
89 17 1 0 0 0 0
89 79 1 0 0 0 0
90 18 1 0 0 0 0
90 19 1 0 0 0 0
90 81 1 0 0 0 0
91 20 1 0 0 0 0
91 21 1 0 0 0 0
91 82 1 0 0 0 0
92 22 1 0 0 0 0
92 23 1 0 0 0 0
92 84 1 0 0 0 0
93 24 1 0 0 0 0
93 25 1 0 0 0 0
93 85 1 0 0 0 0
94 26 1 0 0 0 0
94 27 1 0 0 0 0
94 83 1 0 0 0 0
95 62 2 0 0 0 0
96 63 2 0 0 0 0
97 64 2 0 0 0 0
98 47 1 4 0 0 0
98 77 2 0 0 0 0
99 52 1 4 0 0 0
99 78 2 0 0 0 0
100 55 1 4 0 0 0
100 69 2 0 0 0 0
101 59 1 4 0 0 0
101 65 2 0 0 0 0
102 56 1 4 0 0 0
102 70 2 0 0 0 0
103 58 1 4 0 0 0
103 79 2 0 0 0 0
104 57 1 4 0 0 0
104 83 2 0 0 0 0
105 66 1 4 0 0 0
105 73 2 0 0 0 0
106 67 1 4 0 0 0
106 80 2 0 0 0 0
107 53 2 0 0 0 0
107 92 1 4 0 0 0
108 68 2 0 0 0 0
108 90 1 4 0 0 0
109 71 2 0 0 0 0
109 88 1 4 0 0 0
110 72 2 0 0 0 0
110 93 1 4 0 0 0
111 74 2 0 0 0 0
111 87 1 4 0 0 0
112 76 2 0 0 0 0
112 86 1 4 0 0 0
113 75 2 0 0 0 0
113 91 1 4 0 0 0
114 81 2 0 0 0 0
114 89 1 4 0 0 0
115 82 2 0 0 0 0
115 94 1 4 0 0 0
116 43 1 0 0 0 0
116 60 1 0 0 0 0
116 85 1 0 0 0 0
117 44 1 0 0 0 0
117 61 1 0 0 0 0
117 84 1 0 0 0 0
118 48 1 0 0 0 0
119 53 1 0 0 0 0
120 62 1 0 0 0 0
121 63 1 0 0 0 0
122 64 1 0 0 0 0
123 65 1 0 0 0 0
124 68 1 0 0 0 0
125 69 1 0 0 0 0
126 70 1 0 0 0 0
127 71 1 0 0 0 0
128 72 1 0 0 0 0
129 73 1 0 0 0 0
130 74 1 0 0 0 0
131 75 1 0 0 0 0
132 76 1 0 0 0 0
133 77 1 0 0 0 0
134 78 1 0 0 0 0
135 79 1 0 0 0 0
136 80 1 0 0 0 0
137 81 1 0 0 0 0
138 82 1 0 0 0 0
139 83 1 0 0 0 0
140 84 2 0 0 0 0
141 85 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0019770
> <DATABASE_NAME>
MIME
> <SMILES>
CCC(C)(N=C(O)C(C)(C)N=C(O)C(N=C(O)C1CCCN1C(=O)C(C)(C)N=C(O)C(CC(C)C)N=C(O)CN=C(O)C(C)(C)N=C(O)C(N=C(O)C(C)(C)N=C(O)C(CCC(O)=N)N=C(O)C(C)(C)N=C(O)C(C)(C)N=C(O)C(C)N=C(O)C(C)(C)N=C(O)C1CCCN1C(=O)C(C)(C)N=C(C)O)C(C)C)C(C)C)C(O)=NC(CCC(O)=N)C(O)=NC(CCC(O)=N)C(O)=NC(CO)CC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C94H155N23O24/c1-27-94(26,83(139)104-57(38-41-63(96)121)70(126)102-56(37-40-62(95)120)69(125)100-55(48-118)46-54-33-29-28-30-34-54)115-82(138)91(20,21)113-75(131)66(50(4)5)105-73(129)60-35-31-43-116(60)85(141)93(24,25)110-72(128)59(45-49(2)3)101-65(123)47-98-77(133)86(10,11)112-76(132)67(51(6)7)106-80(136)88(14,15)109-71(127)58(39-42-64(97)122)103-79(135)89(16,17)114-81(137)90(18,19)108-68(124)52(8)99-78(134)87(12,13)111-74(130)61-36-32-44-117(61)84(140)92(22,23)107-53(9)119/h28-30,33-34,49-52,55-61,66-67,118H,27,31-32,35-48H2,1-26H3,(H2,95,120)(H2,96,121)(H2,97,122)(H,98,133)(H,99,134)(H,100,125)(H,101,123)(H,102,126)(H,103,135)(H,104,139)(H,105,129)(H,106,136)(H,107,119)(H,108,124)(H,109,127)(H,110,128)(H,111,130)(H,112,132)(H,113,131)(H,114,137)(H,115,138)
> <INCHI_KEY>
ZTNPFPGCXCKWDW-UHFFFAOYSA-N
> <FORMULA>
C94H155N23O24
> <MOLECULAR_WEIGHT>
1991.411
> <EXACT_MASS>
1990.161532963
> <JCHEM_ACCEPTOR_COUNT>
45
> <JCHEM_ATOM_COUNT>
296
> <JCHEM_AVERAGE_POLARIZABILITY>
211.10608775977738
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxyethylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-2-methylpropylidene)amino]propylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-4-(C-hydroxycarbonimidoyl)butylidene}amino)-2-methylpropylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}-4-methylpentylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)-2-methylbutylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]-N-(1-hydroxy-3-phenylpropan-2-yl)pentanediimidic acid
> <ALOGPS_LOGP>
2.17
> <JCHEM_LOGP>
11.536815760666665
> <ALOGPS_LOGS>
-4.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-9
> <JCHEM_PKA>
3.178877930697644
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7888002073300293
> <JCHEM_POLAR_SURFACE_AREA>
779.7100000000007
> <JCHEM_REFRACTIVITY>
552.8743000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.54e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxyethylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-2-methylpropylidene)amino]propylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-4-(C-hydroxycarbonimidoyl)butylidene}amino)-2-methylpropylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}-4-methylpentylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)-2-methylbutylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]-N-(1-hydroxy-3-phenylpropan-2-yl)pentanediimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007fdb7491bb88>HEADER PROTEIN 15-MAY-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 15-MAY-21 0 HETATM 1 C UNK 0 62.706 -20.354 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 43.914 -29.086 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 42.580 -26.776 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 54.152 -22.106 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 55.937 -20.124 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 38.579 -35.246 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 35.912 -35.246 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 34.578 -14.456 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 50.355 -18.753 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 42.016 -33.500 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 40.476 -30.832 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 39.143 -13.122 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 40.683 -15.790 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 33.808 -31.190 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 35.348 -28.522 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 31.704 -22.926 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 34.784 -22.926 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 33.038 -19.076 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 36.118 -19.076 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 60.487 -21.667 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 59.535 -18.738 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 47.581 -14.830 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 46.629 -17.759 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 51.352 -28.110 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 49.812 -25.442 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 64.725 -17.269 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 63.736 -19.209 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 61.514 -3.739 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 60.483 -4.883 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 63.020 -4.059 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 54.917 -28.628 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 45.581 -11.834 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 60.959 -6.348 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 63.496 -5.524 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 55.687 -27.294 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 44.075 -12.154 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 63.339 -13.671 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 65.797 -16.920 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 30.577 -27.546 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 61.832 -13.351 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 64.766 -18.065 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 29.243 -26.776 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 53.410 -28.307 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 46.351 -13.168 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 45.247 -26.776 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 62.942 -8.133 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 45.247 -31.396 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 65.478 -7.308 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 43.914 -27.546 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 55.617 -21.630 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 37.245 -34.476 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 35.912 -15.226 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 48.890 -18.277 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 62.466 -6.668 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 64.448 -8.453 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 64.369 -12.527 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 65.321 -15.456 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 31.911 -26.776 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 46.581 -27.546 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 54.656 -26.150 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 43.914 -13.686 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 60.802 -14.495 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 65.242 -19.530 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 27.909 -27.546 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 45.247 -29.856 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 56.761 -22.661 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 37.245 -32.936 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 35.912 -16.766 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 63.893 -11.062 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 66.351 -14.311 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 33.244 -27.546 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 47.915 -26.776 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 54.976 -24.643 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 42.580 -14.456 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 58.226 -22.185 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 38.579 -32.166 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 42.580 -31.396 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 38.579 -15.226 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 33.244 -24.466 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 35.912 -30.626 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 34.578 -20.616 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 61.475 -19.727 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 62.784 -16.280 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 45.641 -15.819 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 51.916 -26.006 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 41.246 -32.166 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 39.913 -14.456 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 34.578 -29.856 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 33.244 -22.926 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 34.578 -19.076 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 60.011 -20.203 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 47.105 -16.295 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 50.582 -26.776 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 63.260 -17.745 0.000 0.00 0.00 C+0 HETATM 95 N UNK 0 61.278 -15.960 0.000 0.00 0.00 N+0 HETATM 96 N UNK 0 66.749 -19.850 0.000 0.00 0.00 N+0 HETATM 97 N UNK 0 27.909 -29.086 0.000 0.00 0.00 N+0 HETATM 98 N UNK 0 43.914 -32.166 0.000 0.00 0.00 N+0 HETATM 99 N UNK 0 37.245 -14.456 0.000 0.00 0.00 N+0 HETATM 100 N UNK 0 64.924 -9.918 0.000 0.00 0.00 N+0 HETATM 101 N UNK 0 46.581 -29.086 0.000 0.00 0.00 N+0 HETATM 102 N UNK 0 65.876 -12.847 0.000 0.00 0.00 N+0 HETATM 103 N UNK 0 31.911 -25.236 0.000 0.00 0.00 N+0 HETATM 104 N UNK 0 63.815 -15.136 0.000 0.00 0.00 N+0 HETATM 105 N UNK 0 56.441 -24.167 0.000 0.00 0.00 N+0 HETATM 106 N UNK 0 35.912 -32.166 0.000 0.00 0.00 N+0 HETATM 107 N UNK 0 48.570 -16.770 0.000 0.00 0.00 N+0 HETATM 108 N UNK 0 34.578 -17.536 0.000 0.00 0.00 N+0 HETATM 109 N UNK 0 33.244 -29.086 0.000 0.00 0.00 N+0 HETATM 110 N UNK 0 49.248 -27.546 0.000 0.00 0.00 N+0 HETATM 111 N UNK 0 41.246 -13.686 0.000 0.00 0.00 N+0 HETATM 112 N UNK 0 39.913 -32.936 0.000 0.00 0.00 N+0 HETATM 113 N UNK 0 58.546 -20.679 0.000 0.00 0.00 N+0 HETATM 114 N UNK 0 33.244 -21.386 0.000 0.00 0.00 N+0 HETATM 115 N UNK 0 61.795 -18.221 0.000 0.00 0.00 N+0 HETATM 116 N UNK 0 53.249 -26.776 0.000 0.00 0.00 N+0 HETATM 117 N UNK 0 45.320 -14.312 0.000 0.00 0.00 N+0 HETATM 118 O UNK 0 66.985 -7.629 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 47.746 -19.307 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 59.296 -14.175 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 64.212 -20.674 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 26.576 -26.776 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 43.716 -30.017 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 37.245 -17.536 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 62.387 -10.742 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 67.858 -14.632 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 34.578 -26.776 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 47.915 -25.236 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 53.832 -23.613 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 42.580 -15.996 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 59.370 -23.216 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 38.579 -30.626 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 42.580 -29.856 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 38.579 -16.766 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 34.578 -25.236 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 37.245 -29.856 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 35.912 -21.386 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 62.245 -21.061 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 61.377 -16.906 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 44.496 -16.849 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 51.916 -24.466 0.000 0.00 0.00 O+0 CONECT 1 27 CONECT 2 49 CONECT 3 49 CONECT 4 50 CONECT 5 50 CONECT 6 51 CONECT 7 51 CONECT 8 52 CONECT 9 53 CONECT 10 86 CONECT 11 86 CONECT 12 87 CONECT 13 87 CONECT 14 88 CONECT 15 88 CONECT 16 89 CONECT 17 89 CONECT 18 90 CONECT 19 90 CONECT 20 91 CONECT 21 91 CONECT 22 92 CONECT 23 92 CONECT 24 93 CONECT 25 93 CONECT 26 94 CONECT 27 1 94 CONECT 28 29 30 CONECT 29 28 33 CONECT 30 28 34 CONECT 31 35 43 CONECT 32 36 44 CONECT 33 29 54 CONECT 34 30 54 CONECT 35 31 60 CONECT 36 32 61 CONECT 37 40 56 CONECT 38 41 57 CONECT 39 42 58 CONECT 40 37 62 CONECT 41 38 63 CONECT 42 39 64 CONECT 43 31 116 CONECT 44 32 117 CONECT 45 49 59 CONECT 46 54 55 CONECT 47 65 98 CONECT 48 55 118 CONECT 49 2 3 45 CONECT 50 4 5 66 CONECT 51 6 7 67 CONECT 52 8 68 99 CONECT 53 9 107 119 CONECT 54 33 34 46 CONECT 55 46 48 100 CONECT 56 37 69 102 CONECT 57 38 70 104 CONECT 58 39 71 103 CONECT 59 45 72 101 CONECT 60 35 73 116 CONECT 61 36 74 117 CONECT 62 40 95 120 CONECT 63 41 96 121 CONECT 64 42 97 122 CONECT 65 47 101 123 CONECT 66 50 75 105 CONECT 67 51 76 106 CONECT 68 52 108 124 CONECT 69 56 100 125 CONECT 70 57 102 126 CONECT 71 58 109 127 CONECT 72 59 110 128 CONECT 73 60 105 129 CONECT 74 61 111 130 CONECT 75 66 113 131 CONECT 76 67 112 132 CONECT 77 86 98 133 CONECT 78 87 99 134 CONECT 79 89 103 135 CONECT 80 88 106 136 CONECT 81 90 114 137 CONECT 82 91 115 138 CONECT 83 94 104 139 CONECT 84 92 117 140 CONECT 85 93 116 141 CONECT 86 10 11 77 112 CONECT 87 12 13 78 111 CONECT 88 14 15 80 109 CONECT 89 16 17 79 114 CONECT 90 18 19 81 108 CONECT 91 20 21 82 113 CONECT 92 22 23 84 107 CONECT 93 24 25 85 110 CONECT 94 26 27 83 115 CONECT 95 62 CONECT 96 63 CONECT 97 64 CONECT 98 47 77 CONECT 99 52 78 CONECT 100 55 69 CONECT 101 59 65 CONECT 102 56 70 CONECT 103 58 79 CONECT 104 57 83 CONECT 105 66 73 CONECT 106 67 80 CONECT 107 53 92 CONECT 108 68 90 CONECT 109 71 88 CONECT 110 72 93 CONECT 111 74 87 CONECT 112 76 86 CONECT 113 75 91 CONECT 114 81 89 CONECT 115 82 94 CONECT 116 43 60 85 CONECT 117 44 61 84 CONECT 118 48 CONECT 119 53 CONECT 120 62 CONECT 121 63 CONECT 122 64 CONECT 123 65 CONECT 124 68 CONECT 125 69 CONECT 126 70 CONECT 127 71 CONECT 128 72 CONECT 129 73 CONECT 130 74 CONECT 131 75 CONECT 132 76 CONECT 133 77 CONECT 134 78 CONECT 135 79 CONECT 136 80 CONECT 137 81 CONECT 138 82 CONECT 139 83 CONECT 140 84 CONECT 141 85 MASTER 0 0 0 0 0 0 0 0 141 0 286 0 END SMILES for #<Metabolite:0x00007fdb7491bb88>CCC(C)(N=C(O)C(C)(C)N=C(O)C(N=C(O)C1CCCN1C(=O)C(C)(C)N=C(O)C(CC(C)C)N=C(O)CN=C(O)C(C)(C)N=C(O)C(N=C(O)C(C)(C)N=C(O)C(CCC(O)=N)N=C(O)C(C)(C)N=C(O)C(C)(C)N=C(O)C(C)N=C(O)C(C)(C)N=C(O)C1CCCN1C(=O)C(C)(C)N=C(C)O)C(C)C)C(C)C)C(O)=NC(CCC(O)=N)C(O)=NC(CCC(O)=N)C(O)=NC(CO)CC1=CC=CC=C1 INCHI for #<Metabolite:0x00007fdb7491bb88>InChI=1S/C94H155N23O24/c1-27-94(26,83(139)104-57(38-41-63(96)121)70(126)102-56(37-40-62(95)120)69(125)100-55(48-118)46-54-33-29-28-30-34-54)115-82(138)91(20,21)113-75(131)66(50(4)5)105-73(129)60-35-31-43-116(60)85(141)93(24,25)110-72(128)59(45-49(2)3)101-65(123)47-98-77(133)86(10,11)112-76(132)67(51(6)7)106-80(136)88(14,15)109-71(127)58(39-42-64(97)122)103-79(135)89(16,17)114-81(137)90(18,19)108-68(124)52(8)99-78(134)87(12,13)111-74(130)61-36-32-44-117(61)84(140)92(22,23)107-53(9)119/h28-30,33-34,49-52,55-61,66-67,118H,27,31-32,35-48H2,1-26H3,(H2,95,120)(H2,96,121)(H2,97,122)(H,98,133)(H,99,134)(H,100,125)(H,101,123)(H,102,126)(H,103,135)(H,104,139)(H,105,129)(H,106,136)(H,107,119)(H,108,124)(H,109,127)(H,110,128)(H,111,130)(H,112,132)(H,113,131)(H,114,137)(H,115,138) 3D Structure for #<Metabolite:0x00007fdb7491bb88> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C94H155N23O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1991.411 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1990.161532963 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxyethylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-2-methylpropylidene)amino]propylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-4-(C-hydroxycarbonimidoyl)butylidene}amino)-2-methylpropylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}-4-methylpentylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)-2-methylbutylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]-N-(1-hydroxy-3-phenylpropan-2-yl)pentanediimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxyethylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-2-methylpropylidene)amino]propylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-4-(C-hydroxycarbonimidoyl)butylidene}amino)-2-methylpropylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}-4-methylpentylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)-2-methylbutylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]-N-(1-hydroxy-3-phenylpropan-2-yl)pentanediimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(N=C(O)C(C)(C)N=C(O)C(N=C(O)C1CCCN1C(=O)C(C)(C)N=C(O)C(CC(C)C)N=C(O)CN=C(O)C(C)(C)N=C(O)C(N=C(O)C(C)(C)N=C(O)C(CCC(O)=N)N=C(O)C(C)(C)N=C(O)C(C)(C)N=C(O)C(C)N=C(O)C(C)(C)N=C(O)C1CCCN1C(=O)C(C)(C)N=C(C)O)C(C)C)C(C)C)C(O)=NC(CCC(O)=N)C(O)=NC(CCC(O)=N)C(O)=NC(CO)CC1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C94H155N23O24/c1-27-94(26,83(139)104-57(38-41-63(96)121)70(126)102-56(37-40-62(95)120)69(125)100-55(48-118)46-54-33-29-28-30-34-54)115-82(138)91(20,21)113-75(131)66(50(4)5)105-73(129)60-35-31-43-116(60)85(141)93(24,25)110-72(128)59(45-49(2)3)101-65(123)47-98-77(133)86(10,11)112-76(132)67(51(6)7)106-80(136)88(14,15)109-71(127)58(39-42-64(97)122)103-79(135)89(16,17)114-81(137)90(18,19)108-68(124)52(8)99-78(134)87(12,13)111-74(130)61-36-32-44-117(61)84(140)92(22,23)107-53(9)119/h28-30,33-34,49-52,55-61,66-67,118H,27,31-32,35-48H2,1-26H3,(H2,95,120)(H2,96,121)(H2,97,122)(H,98,133)(H,99,134)(H,100,125)(H,101,123)(H,102,126)(H,103,135)(H,104,139)(H,105,129)(H,106,136)(H,107,119)(H,108,124)(H,109,127)(H,110,128)(H,111,130)(H,112,132)(H,113,131)(H,114,137)(H,115,138) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZTNPFPGCXCKWDW-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444705 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588590 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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