Showing metabocard for [N-(2,3-dihydroxybenzoyl)-L-seryl]2-N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine (MMDBc0055093)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2022-06-17 19:41:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-08-12 20:09:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite ID | MMDBc0055093 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | [N-(2,3-dihydroxybenzoyl)-L-seryl]2-N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | monoglucosyl-(2,3-dihydroxybenzoylserine)3 belongs to the class of organic compounds known as glycodepsipeptides. Glycodepsipeptides are compounds in which a carbohydrate component is linked to a depsipeptide component. Based on a literature review very few articles have been published on monoglucosyl-(2,3-dihydroxybenzoylserine)3. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for #<Metabolite:0x00007fd5d825b560>Mrv1652306172221412D 68 71 0 0 1 0 999 V2000 -7.8592 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1447 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 9.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7158 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 10.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 10.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 9.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 14.0250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8579 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 13 7 2 0 0 0 0 13 8 1 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 7 1 0 0 0 0 17 9 1 0 0 0 0 18 11 1 0 0 0 0 19 12 1 0 0 0 0 20 5 2 0 0 0 0 21 6 2 0 0 0 0 22 8 2 0 0 0 0 23 10 1 1 0 0 0 24 14 2 0 0 0 0 24 20 1 0 0 0 0 25 15 2 0 0 0 0 25 21 1 0 0 0 0 26 16 2 0 0 0 0 26 22 1 0 0 0 0 27 23 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 13 1 1 0 0 0 30 29 1 0 0 0 0 31 14 1 0 0 0 0 32 15 1 0 0 0 0 33 16 1 0 0 0 0 34 18 1 0 0 0 0 35 17 1 0 0 0 0 36 19 1 0 0 0 0 17 37 1 1 0 0 0 37 31 2 0 0 0 0 18 38 1 1 0 0 0 38 33 2 0 0 0 0 19 39 1 6 0 0 0 39 32 2 0 0 0 0 40 9 1 0 0 0 0 41 10 1 0 0 0 0 42 20 1 0 0 0 0 43 21 1 0 0 0 0 44 22 1 0 0 0 0 45 24 1 0 0 0 0 46 25 1 0 0 0 0 47 26 1 0 0 0 0 27 48 1 6 0 0 0 28 49 1 6 0 0 0 29 50 1 6 0 0 0 31 51 1 4 0 0 0 32 52 1 4 0 0 0 33 53 1 4 0 0 0 54 34 2 0 0 0 0 55 34 1 0 0 0 0 56 35 2 0 0 0 0 57 36 2 0 0 0 0 58 11 1 0 0 0 0 58 36 1 0 0 0 0 59 12 1 0 0 0 0 59 35 1 0 0 0 0 60 23 1 0 0 0 0 60 30 1 0 0 0 0 17 61 1 1 0 0 0 18 62 1 1 0 0 0 19 63 1 6 0 0 0 23 64 1 6 0 0 0 27 65 1 1 0 0 0 28 66 1 6 0 0 0 29 67 1 1 0 0 0 30 68 1 6 0 0 0 M CHG 1 42 -1 M END 3D SDF for #<Metabolite:0x00007fd5d825b560>Mrv1652306172221412D 68 71 0 0 1 0 999 V2000 -7.8592 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1447 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 9.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7158 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 10.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 10.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 9.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 14.0250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8579 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 13 7 2 0 0 0 0 13 8 1 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 7 1 0 0 0 0 17 9 1 0 0 0 0 18 11 1 0 0 0 0 19 12 1 0 0 0 0 20 5 2 0 0 0 0 21 6 2 0 0 0 0 22 8 2 0 0 0 0 23 10 1 1 0 0 0 24 14 2 0 0 0 0 24 20 1 0 0 0 0 25 15 2 0 0 0 0 25 21 1 0 0 0 0 26 16 2 0 0 0 0 26 22 1 0 0 0 0 27 23 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 13 1 1 0 0 0 30 29 1 0 0 0 0 31 14 1 0 0 0 0 32 15 1 0 0 0 0 33 16 1 0 0 0 0 34 18 1 0 0 0 0 35 17 1 0 0 0 0 36 19 1 0 0 0 0 17 37 1 1 0 0 0 37 31 2 0 0 0 0 18 38 1 1 0 0 0 38 33 2 0 0 0 0 19 39 1 6 0 0 0 39 32 2 0 0 0 0 40 9 1 0 0 0 0 41 10 1 0 0 0 0 42 20 1 0 0 0 0 43 21 1 0 0 0 0 44 22 1 0 0 0 0 45 24 1 0 0 0 0 46 25 1 0 0 0 0 47 26 1 0 0 0 0 27 48 1 6 0 0 0 28 49 1 6 0 0 0 29 50 1 6 0 0 0 31 51 1 4 0 0 0 32 52 1 4 0 0 0 33 53 1 4 0 0 0 54 34 2 0 0 0 0 55 34 1 0 0 0 0 56 35 2 0 0 0 0 57 36 2 0 0 0 0 58 11 1 0 0 0 0 58 36 1 0 0 0 0 59 12 1 0 0 0 0 59 35 1 0 0 0 0 60 23 1 0 0 0 0 60 30 1 0 0 0 0 17 61 1 1 0 0 0 18 62 1 1 0 0 0 19 63 1 6 0 0 0 23 64 1 6 0 0 0 27 65 1 1 0 0 0 28 66 1 6 0 0 0 29 67 1 1 0 0 0 30 68 1 6 0 0 0 M CHG 1 42 -1 M END > <DATABASE_ID> MMDBc0055093 > <DATABASE_NAME> MIME > <SMILES> [H][C@@](CO)(N=C(O)C1=C(O)C([O-])=CC=C1)C(=O)OC[C@]([H])(N=C(O)C1=C(O)C(O)=CC=C1)C(=O)OC[C@]([H])(N=C(O)C1=C(O)C(O)=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C36H39N3O21/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55)/p-1/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1 > <INCHI_KEY> BVNRZRVHEIZRPP-AEZKMRPASA-M > <FORMULA> C36H38N3O21 > <MOLECULAR_WEIGHT> 848.701 > <EXACT_MASS> 848.200328836 > <JCHEM_ACCEPTOR_COUNT> 22 > <JCHEM_ATOM_COUNT> 98 > <JCHEM_AVERAGE_POLARIZABILITY> 78.9867626700121 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> -1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-{[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-hydroxybenzen-1-olate > <JCHEM_LOGP> 1.301241075333333 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 6.4496973775605255 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.8282835807079016 > <JCHEM_PKA_STRONGEST_BASIC> -6.339658258190636 > <JCHEM_POLAR_SURFACE_AREA> 422.26000000000005 > <JCHEM_REFRACTIVITY> 206.60060000000016 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 3-{[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-hydroxybenzenolate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for #<Metabolite:0x00007fd5d825b560>HEADER PROTEIN 17-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-JUN-22 0 HETATM 1 C UNK 0 -14.670 22.330 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.334 13.090 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -13.337 21.560 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.334 14.630 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -14.670 23.870 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.667 12.320 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.668 19.250 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 8.002 21.560 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.336 17.710 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 10.669 15.400 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.000 20.020 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.335 20.020 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 8.002 20.020 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -12.003 22.330 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.667 15.400 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.335 20.020 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.336 19.250 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.334 19.250 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.001 19.250 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -13.337 24.640 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.001 13.090 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.668 22.330 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.669 16.940 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -12.003 23.870 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.001 14.630 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.335 21.560 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 12.003 17.710 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 12.003 19.250 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.669 20.020 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 9.336 19.250 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -10.669 21.560 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.667 16.940 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.001 19.250 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 1.334 17.710 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.002 20.020 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.667 20.020 0.000 0.00 0.00 C+0 HETATM 37 N UNK 0 -10.669 20.020 0.000 0.00 0.00 N+0 HETATM 38 N UNK 0 2.667 20.020 0.000 0.00 0.00 N+0 HETATM 39 N UNK 0 -4.001 17.710 0.000 0.00 0.00 N+0 HETATM 40 O UNK 0 -8.002 16.940 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 12.003 14.630 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -13.337 26.180 0.000 0.00 0.00 O-1 HETATM 43 O UNK 0 -5.335 12.320 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 6.668 23.870 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -10.669 24.640 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -5.335 15.400 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 4.001 22.330 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 13.337 16.940 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 13.337 20.020 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 10.669 21.560 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -9.336 22.330 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -1.334 17.710 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 4.001 17.710 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 2.667 16.940 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -0.000 16.940 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -8.002 21.560 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -2.667 21.560 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -1.334 19.250 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -6.668 19.250 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 9.336 17.710 0.000 0.00 0.00 O+0 HETATM 61 H UNK 0 -8.002 18.480 0.000 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.000 18.480 0.000 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.001 20.790 0.000 0.00 0.00 H+0 HETATM 64 H UNK 0 12.003 16.170 0.000 0.00 0.00 H+0 HETATM 65 H UNK 0 13.337 18.480 0.000 0.00 0.00 H+0 HETATM 66 H UNK 0 10.669 18.480 0.000 0.00 0.00 H+0 HETATM 67 H UNK 0 12.003 20.790 0.000 0.00 0.00 H+0 HETATM 68 H UNK 0 9.336 20.790 0.000 0.00 0.00 H+0 CONECT 1 3 5 CONECT 2 4 6 CONECT 3 1 14 CONECT 4 2 15 CONECT 5 1 20 CONECT 6 2 21 CONECT 7 13 16 CONECT 8 13 22 CONECT 9 17 40 CONECT 10 23 41 CONECT 11 18 58 CONECT 12 19 59 CONECT 13 7 8 30 CONECT 14 3 24 31 CONECT 15 4 25 32 CONECT 16 7 26 33 CONECT 17 9 35 37 61 CONECT 18 11 34 38 62 CONECT 19 12 36 39 63 CONECT 20 5 24 42 CONECT 21 6 25 43 CONECT 22 8 26 44 CONECT 23 10 27 60 64 CONECT 24 14 20 45 CONECT 25 15 21 46 CONECT 26 16 22 47 CONECT 27 23 28 48 65 CONECT 28 27 29 49 66 CONECT 29 28 30 50 67 CONECT 30 13 29 60 68 CONECT 31 14 37 51 CONECT 32 15 39 52 CONECT 33 16 38 53 CONECT 34 18 54 55 CONECT 35 17 56 59 CONECT 36 19 57 58 CONECT 37 17 31 CONECT 38 18 33 CONECT 39 19 32 CONECT 40 9 CONECT 41 10 CONECT 42 20 CONECT 43 21 CONECT 44 22 CONECT 45 24 CONECT 46 25 CONECT 47 26 CONECT 48 27 CONECT 49 28 CONECT 50 29 CONECT 51 31 CONECT 52 32 CONECT 53 33 CONECT 54 34 CONECT 55 34 CONECT 56 35 CONECT 57 36 CONECT 58 11 36 CONECT 59 12 35 CONECT 60 23 30 CONECT 61 17 CONECT 62 18 CONECT 63 19 CONECT 64 23 CONECT 65 27 CONECT 66 28 CONECT 67 29 CONECT 68 30 MASTER 0 0 0 0 0 0 0 0 68 0 142 0 END SMILES for #<Metabolite:0x00007fd5d825b560>[H][C@@](CO)(N=C(O)C1=C(O)C([O-])=CC=C1)C(=O)OC[C@]([H])(N=C(O)C1=C(O)C(O)=CC=C1)C(=O)OC[C@]([H])(N=C(O)C1=C(O)C(O)=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O INCHI for #<Metabolite:0x00007fd5d825b560>InChI=1S/C36H39N3O21/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55)/p-1/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1 3D Structure for #<Metabolite:0x00007fd5d825b560> | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Formula | C36H38N3O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 848.701 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 848.200328836 | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-{[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-hydroxybenzen-1-olate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-{[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-hydroxybenzenolate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@](CO)(N=C(O)C1=C(O)C([O-])=CC=C1)C(=O)OC[C@]([H])(N=C(O)C1=C(O)C(O)=CC=C1)C(=O)OC[C@]([H])(N=C(O)C1=C(O)C(O)=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H39N3O21/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55)/p-1/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BVNRZRVHEIZRPP-AEZKMRPASA-M | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as glycodepsipeptides. Glycodepsipeptides are compounds in which a carbohydrate component is linked to a depsipeptide component. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Glycodepsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 135397971 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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