Showing metabocard for Plusbacin A3 (MMDBc0012962)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-05-15 04:21:49 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-08-31 06:35:20 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite ID | MMDBc0012962 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Plusbacin A3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for #<Metabolite:0x00007fdb3c3506a0>Mrv1652305152106212D 81 83 0 0 0 0 999 V2000 12.8605 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 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 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 3.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -5.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 3.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 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 12.1460 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 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 1.4289 -2.4750 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 -0.7846 -3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 2.6145 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 2.8579 -4.1250 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 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 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 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 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 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 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 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.0000 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 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 -3.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 2.4430 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 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 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 3.1934 -5.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -3.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 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 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 1.5787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 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 6 5 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 19 13 1 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 24 1 1 0 0 0 0 24 2 1 0 0 0 0 24 14 1 0 0 0 0 25 3 1 0 0 0 0 26 4 1 0 0 0 0 27 15 1 0 0 0 0 27 22 1 0 0 0 0 28 16 1 0 0 0 0 29 23 1 0 0 0 0 30 17 1 0 0 0 0 31 18 1 0 0 0 0 32 22 1 0 0 0 0 33 26 1 0 0 0 0 36 30 1 0 0 0 0 37 31 1 0 0 0 0 38 34 1 0 0 0 0 39 35 1 0 0 0 0 40 28 1 0 0 0 0 41 33 1 0 0 0 0 42 34 1 0 0 0 0 43 36 1 0 0 0 0 44 37 1 0 0 0 0 45 25 1 0 0 0 0 46 29 1 0 0 0 0 47 38 1 0 0 0 0 48 39 1 0 0 0 0 49 35 1 0 0 0 0 51 50 2 0 0 0 0 52 50 1 0 0 0 0 53 19 1 0 0 0 0 53 50 1 0 0 0 0 54 25 1 4 0 0 0 54 41 2 0 0 0 0 55 28 1 4 0 0 0 55 43 2 0 0 0 0 56 29 1 4 0 0 0 56 42 2 0 0 0 0 57 32 2 0 0 0 0 57 33 1 4 0 0 0 58 34 1 4 0 0 0 58 40 2 0 0 0 0 59 35 1 4 0 0 0 59 44 2 0 0 0 0 60 20 1 0 0 0 0 60 36 1 0 0 0 0 60 45 1 0 0 0 0 61 21 1 0 0 0 0 61 37 1 0 0 0 0 61 46 1 0 0 0 0 62 23 1 0 0 0 0 63 26 1 0 0 0 0 64 30 1 0 0 0 0 65 31 1 0 0 0 0 66 32 1 0 0 0 0 67 38 1 0 0 0 0 68 39 1 0 0 0 0 69 40 1 0 0 0 0 70 41 1 0 0 0 0 71 42 1 0 0 0 0 72 43 1 0 0 0 0 73 44 1 0 0 0 0 74 45 2 0 0 0 0 75 46 2 0 0 0 0 76 47 2 0 0 0 0 77 47 1 0 0 0 0 78 48 2 0 0 0 0 79 48 1 0 0 0 0 80 49 2 0 0 0 0 81 27 1 0 0 0 0 81 49 1 0 0 0 0 M END 3D SDF for #<Metabolite:0x00007fdb3c3506a0>Mrv1652305152106212D 81 83 0 0 0 0 999 V2000 12.8605 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 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 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 3.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -5.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 3.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 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 12.1460 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 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 1.4289 -2.4750 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 -0.7846 -3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 2.6145 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 2.8579 -4.1250 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 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 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 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 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 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 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 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.0000 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 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 -3.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 2.4430 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 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 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 3.1934 -5.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -3.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 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 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 1.5787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 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 6 5 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 19 13 1 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 24 1 1 0 0 0 0 24 2 1 0 0 0 0 24 14 1 0 0 0 0 25 3 1 0 0 0 0 26 4 1 0 0 0 0 27 15 1 0 0 0 0 27 22 1 0 0 0 0 28 16 1 0 0 0 0 29 23 1 0 0 0 0 30 17 1 0 0 0 0 31 18 1 0 0 0 0 32 22 1 0 0 0 0 33 26 1 0 0 0 0 36 30 1 0 0 0 0 37 31 1 0 0 0 0 38 34 1 0 0 0 0 39 35 1 0 0 0 0 40 28 1 0 0 0 0 41 33 1 0 0 0 0 42 34 1 0 0 0 0 43 36 1 0 0 0 0 44 37 1 0 0 0 0 45 25 1 0 0 0 0 46 29 1 0 0 0 0 47 38 1 0 0 0 0 48 39 1 0 0 0 0 49 35 1 0 0 0 0 51 50 2 0 0 0 0 52 50 1 0 0 0 0 53 19 1 0 0 0 0 53 50 1 0 0 0 0 54 25 1 4 0 0 0 54 41 2 0 0 0 0 55 28 1 4 0 0 0 55 43 2 0 0 0 0 56 29 1 4 0 0 0 56 42 2 0 0 0 0 57 32 2 0 0 0 0 57 33 1 4 0 0 0 58 34 1 4 0 0 0 58 40 2 0 0 0 0 59 35 1 4 0 0 0 59 44 2 0 0 0 0 60 20 1 0 0 0 0 60 36 1 0 0 0 0 60 45 1 0 0 0 0 61 21 1 0 0 0 0 61 37 1 0 0 0 0 61 46 1 0 0 0 0 62 23 1 0 0 0 0 63 26 1 0 0 0 0 64 30 1 0 0 0 0 65 31 1 0 0 0 0 66 32 1 0 0 0 0 67 38 1 0 0 0 0 68 39 1 0 0 0 0 69 40 1 0 0 0 0 70 41 1 0 0 0 0 71 42 1 0 0 0 0 72 43 1 0 0 0 0 73 44 1 0 0 0 0 74 45 2 0 0 0 0 75 46 2 0 0 0 0 76 47 2 0 0 0 0 77 47 1 0 0 0 0 78 48 2 0 0 0 0 79 48 1 0 0 0 0 80 49 2 0 0 0 0 81 27 1 0 0 0 0 81 49 1 0 0 0 0 M END > <DATABASE_ID> MMDBc0012962 > <DATABASE_NAME> MIME > <SMILES> CC(C)CCCCCCCCCCC1CC(O)=NC(C(C)O)C(O)=NC(C)C(=O)N2CCC(O)C2C(O)=NC(CCCNC(N)=N)C(O)=NC(C(O)C(O)=O)C(O)=NC(CO)C(=O)N2CCC(O)C2C(O)=NC(C(O)C(O)=O)C(=O)O1 > <INCHI_IDENTIFIER> InChI=1S/C50H83N11O20/c1-24(2)14-11-9-7-5-6-8-10-12-15-27-22-32(66)57-33(26(4)63)41(70)54-25(3)45(74)60-20-17-30(64)36(60)43(72)55-28(16-13-19-53-50(51)52)40(69)58-34(38(67)47(76)77)42(71)56-29(23-62)46(75)61-21-18-31(65)37(61)44(73)59-35(49(80)81-27)39(68)48(78)79/h24-31,33-39,62-65,67-68H,5-23H2,1-4H3,(H,54,70)(H,55,72)(H,56,71)(H,57,66)(H,58,69)(H,59,73)(H,76,77)(H,78,79)(H4,51,52,53) > <INCHI_KEY> HFPVTZNYHFSJMC-UHFFFAOYSA-N > <FORMULA> C50H83N11O20 > <MOLECULAR_WEIGHT> 1158.271 > <EXACT_MASS> 1157.581584117 > <JCHEM_ACCEPTOR_COUNT> 28 > <JCHEM_ATOM_COUNT> 164 > <JCHEM_AVERAGE_POLARIZABILITY> 118.84250131788328 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 17 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-25-(11-methyldodecyl)-2,17,27-trioxo-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl]-2-hydroxyacetic acid > <ALOGPS_LOGP> 0.33 > <JCHEM_LOGP> -2.926058399583654 > <ALOGPS_LOGS> -3.77 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 2.741952704159064 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.3272626252943147 > <JCHEM_PKA_STRONGEST_BASIC> 11.847425852197214 > <JCHEM_POLAR_SURFACE_AREA> 520.34 > <JCHEM_REFRACTIVITY> 290.2570999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.97e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> [9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-25-(11-methyldodecyl)-2,17,27-trioxo-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl](hydroxy)acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for #<Metabolite:0x00007fdb3c3506a0>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 24.006 -3.080 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 22.673 -5.390 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 16.004 -3.080 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 14.670 -3.850 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 17.338 -3.850 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 18.672 -3.080 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 12.003 -3.850 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 20.005 -3.850 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 21.339 -3.080 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.336 -3.850 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.334 -3.850 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.370 -8.470 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.854 6.287 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.334 -3.850 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.465 -9.716 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.322 6.126 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 5.335 3.080 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 22.673 -3.850 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.668 -8.470 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.465 -7.224 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 10.480 4.880 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 10.669 -0.000 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 13.337 -0.000 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.001 -3.850 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 -5.335 -4.620 0.000 0.00 0.00 N+0 HETATM 52 N UNK 0 -4.001 -2.310 0.000 0.00 0.00 N+0 HETATM 53 N UNK 0 -2.667 -4.620 0.000 0.00 0.00 N+0 HETATM 54 N UNK 0 4.001 -10.010 0.000 0.00 0.00 N+0 HETATM 55 N UNK 0 1.334 -5.390 0.000 0.00 0.00 N+0 HETATM 56 N UNK 0 5.335 1.540 0.000 0.00 0.00 N+0 HETATM 57 N UNK 0 6.668 -6.930 0.000 0.00 0.00 N+0 HETATM 58 N UNK 0 4.001 -2.310 0.000 0.00 0.00 N+0 HETATM 59 N UNK 0 10.669 1.540 0.000 0.00 0.00 N+0 HETATM 60 N UNK 0 -0.000 -9.240 0.000 0.00 0.00 N+0 HETATM 61 N UNK 0 8.002 4.620 0.000 0.00 0.00 N+0 HETATM 62 O UNK 0 4.001 2.310 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -1.941 -5.759 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 11.987 4.560 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 12.003 -2.310 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 5.961 -10.647 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 6.668 -0.770 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 2.865 -6.769 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 8.002 1.540 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 1.334 -11.550 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 5.335 4.620 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 1.334 2.310 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 3.294 2.947 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 13.337 1.540 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 14.670 -0.770 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 8.002 -0.000 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 9.336 -2.310 0.000 0.00 0.00 O+0 CONECT 1 24 CONECT 2 24 CONECT 3 25 CONECT 4 26 CONECT 5 6 7 CONECT 6 5 8 CONECT 7 5 9 CONECT 8 6 10 CONECT 9 7 11 CONECT 10 8 12 CONECT 11 9 14 CONECT 12 10 15 CONECT 13 16 19 CONECT 14 11 24 CONECT 15 12 27 CONECT 16 13 28 CONECT 17 20 30 CONECT 18 21 31 CONECT 19 13 53 CONECT 20 17 60 CONECT 21 18 61 CONECT 22 27 32 CONECT 23 29 62 CONECT 24 1 2 14 CONECT 25 3 45 54 CONECT 26 4 33 63 CONECT 27 15 22 81 CONECT 28 16 40 55 CONECT 29 23 46 56 CONECT 30 17 36 64 CONECT 31 18 37 65 CONECT 32 22 57 66 CONECT 33 26 41 57 CONECT 34 38 42 58 CONECT 35 39 49 59 CONECT 36 30 43 60 CONECT 37 31 44 61 CONECT 38 34 47 67 CONECT 39 35 48 68 CONECT 40 28 58 69 CONECT 41 33 54 70 CONECT 42 34 56 71 CONECT 43 36 55 72 CONECT 44 37 59 73 CONECT 45 25 60 74 CONECT 46 29 61 75 CONECT 47 38 76 77 CONECT 48 39 78 79 CONECT 49 35 80 81 CONECT 50 51 52 53 CONECT 51 50 CONECT 52 50 CONECT 53 19 50 CONECT 54 25 41 CONECT 55 28 43 CONECT 56 29 42 CONECT 57 32 33 CONECT 58 34 40 CONECT 59 35 44 CONECT 60 20 36 45 CONECT 61 21 37 46 CONECT 62 23 CONECT 63 26 CONECT 64 30 CONECT 65 31 CONECT 66 32 CONECT 67 38 CONECT 68 39 CONECT 69 40 CONECT 70 41 CONECT 71 42 CONECT 72 43 CONECT 73 44 CONECT 74 45 CONECT 75 46 CONECT 76 47 CONECT 77 47 CONECT 78 48 CONECT 79 48 CONECT 80 49 CONECT 81 27 49 MASTER 0 0 0 0 0 0 0 0 81 0 166 0 END SMILES for #<Metabolite:0x00007fdb3c3506a0>CC(C)CCCCCCCCCCC1CC(O)=NC(C(C)O)C(O)=NC(C)C(=O)N2CCC(O)C2C(O)=NC(CCCNC(N)=N)C(O)=NC(C(O)C(O)=O)C(O)=NC(CO)C(=O)N2CCC(O)C2C(O)=NC(C(O)C(O)=O)C(=O)O1 INCHI for #<Metabolite:0x00007fdb3c3506a0>InChI=1S/C50H83N11O20/c1-24(2)14-11-9-7-5-6-8-10-12-15-27-22-32(66)57-33(26(4)63)41(70)54-25(3)45(74)60-20-17-30(64)36(60)43(72)55-28(16-13-19-53-50(51)52)40(69)58-34(38(67)47(76)77)42(71)56-29(23-62)46(75)61-21-18-31(65)37(61)44(73)59-35(49(80)81-27)39(68)48(78)79/h24-31,33-39,62-65,67-68H,5-23H2,1-4H3,(H,54,70)(H,55,72)(H,56,71)(H,57,66)(H,58,69)(H,59,73)(H,76,77)(H,78,79)(H4,51,52,53) 3D Structure for #<Metabolite:0x00007fdb3c3506a0> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Formula | C50H83N11O20 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1158.271 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1157.581584117 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-25-(11-methyldodecyl)-2,17,27-trioxo-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl]-2-hydroxyacetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-25-(11-methyldodecyl)-2,17,27-trioxo-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl](hydroxy)acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CCCCCCCCCCC1CC(O)=NC(C(C)O)C(O)=NC(C)C(=O)N2CCC(O)C2C(O)=NC(CCCNC(N)=N)C(O)=NC(C(O)C(O)=O)C(O)=NC(CO)C(=O)N2CCC(O)C2C(O)=NC(C(O)C(O)=O)C(=O)O1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C50H83N11O20/c1-24(2)14-11-9-7-5-6-8-10-12-15-27-22-32(66)57-33(26(4)63)41(70)54-25(3)45(74)60-20-17-30(64)36(60)43(72)55-28(16-13-19-53-50(51)52)40(69)58-34(38(67)47(76)77)42(71)56-29(23-62)46(75)61-21-18-31(65)37(61)44(73)59-35(49(80)81-27)39(68)48(78)79/h24-31,33-39,62-65,67-68H,5-23H2,1-4H3,(H,54,70)(H,55,72)(H,56,71)(H,57,66)(H,58,69)(H,59,73)(H,76,77)(H,78,79)(H4,51,52,53) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HFPVTZNYHFSJMC-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Expected Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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