Showing NP-Card for AG 11 (NP0084841)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 05:28:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 05:28:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0084841 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | AG 11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | AG 11 is found in Alpinia galanga . Based on a literature review very few articles have been published on 2-(4-{[(2R,3R,4S,5S)-3-{[(2R,3R,4S,5S)-3-{[(2R,3R,4S,5S)-3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phenyl)-7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-4-oxo-4H-chromen-6-yl octadec-9-enoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0084841 (AG 11)Mrv1652304292207282D 121131 0 0 1 0 999 V2000 -2.1434 -0.4125 0.0000 O 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 -1.6500 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 -4.2868 -1.6500 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 -3.5724 -2.8875 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 -2.8579 -4.1250 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 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -10.3125 0.0000 C 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 -0.7145 -1.2375 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 0.0000 -2.4750 0.0000 O 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 -0.4125 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 -0.7145 -0.4125 0.0000 C 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 -1.4289 0.8250 0.0000 C 0 0 2 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 -0.7145 2.0625 0.0000 C 0 0 2 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 0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4790 2.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 2 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 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0013 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3774 4.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7158 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1447 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 C 0 0 1 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 -7.8592 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 C 0 0 1 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 -1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7717 3.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 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 -4.2868 0.8250 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 2.1434 -0.4125 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 2.8579 0.8250 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 4.2868 0.8250 0.0000 C 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 5.7158 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4694 1.1606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6410 1.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 2.2225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6805 3.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5055 3.0071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9905 3.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6549 4.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7605 2.2225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5451 1.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0930 1.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0930 0.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8075 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5612 0.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1132 0.2225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9337 0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2692 1.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7611 -0.2666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0363 -1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8937 -0.3204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1679 -0.8423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4522 -1.6794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5082 -0.9717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2327 -0.6572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5249 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1893 0.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6452 -1.3717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5864 -0.5949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2058 -2.0150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9203 -1.6025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0215 0.5475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8420 0.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6090 -0.1670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9445 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7650 -1.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 0.0045 0.0000 O 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 -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 2.8579 -1.6500 0.0000 O 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 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 4 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 29 38 1 0 0 0 0 38 39 1 6 0 0 0 40 39 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 1 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 6 0 0 0 46 45 1 6 0 0 0 46 47 1 0 0 0 0 47 48 1 1 0 0 0 47 49 1 0 0 0 0 49 50 1 6 0 0 0 49 51 1 0 0 0 0 51 52 1 1 0 0 0 51 53 1 0 0 0 0 53 54 1 6 0 0 0 54 55 1 0 0 0 0 53 56 1 0 0 0 0 46 56 1 0 0 0 0 44 57 1 0 0 0 0 57 58 1 1 0 0 0 57 59 1 0 0 0 0 59 60 1 6 0 0 0 59 61 1 0 0 0 0 61 62 1 1 0 0 0 62 63 1 0 0 0 0 61 64 1 0 0 0 0 43 64 1 0 0 0 0 41 65 1 0 0 0 0 65 66 1 6 0 0 0 65 67 1 0 0 0 0 67 68 1 1 0 0 0 67 69 1 0 0 0 0 69 70 1 6 0 0 0 70 71 1 0 0 0 0 69 72 1 0 0 0 0 40 72 1 0 0 0 0 25 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 80 79 1 6 0 0 0 80 81 1 0 0 0 0 81 82 1 6 0 0 0 83 82 1 1 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 1 0 0 0 86 87 1 0 0 0 0 85 88 1 0 0 0 0 88 89 1 6 0 0 0 88 90 1 0 0 0 0 83 90 1 0 0 0 0 90 91 1 1 0 0 0 92 91 1 1 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 1 0 0 0 95 96 1 0 0 0 0 94 97 1 0 0 0 0 97 98 1 6 0 0 0 97 99 1 0 0 0 0 92 99 1 0 0 0 0 99100 1 1 0 0 0 101100 1 1 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 1 0 0 0 104105 1 0 0 0 0 103106 1 0 0 0 0 106107 1 6 0 0 0 106108 1 0 0 0 0 101108 1 0 0 0 0 108109 1 1 0 0 0 81110 1 0 0 0 0 110111 1 1 0 0 0 110112 1 0 0 0 0 112113 1 6 0 0 0 113114 1 0 0 0 0 112115 1 0 0 0 0 80115 1 0 0 0 0 78116 1 0 0 0 0 116117 2 0 0 0 0 75117 1 0 0 0 0 74118 2 0 0 0 0 118119 1 0 0 0 0 118120 1 0 0 0 0 24120 1 0 0 0 0 120121 2 0 0 0 0 M END 3D MOL for NP0084841 (AG 11)RDKit 3D 235245 0 0 0 0 0 0 0 0999 V2000 3.3061 7.9566 10.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 8.0916 10.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 6.9040 10.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 6.8939 9.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 5.7377 8.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 5.5338 7.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 6.4470 6.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 7.8181 6.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 8.5811 5.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 9.6507 5.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 10.5285 4.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 10.4294 3.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 10.7236 2.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 10.8086 1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 9.7351 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 8.6114 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 7.6810 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 6.5658 -1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 6.7899 -1.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9598 5.4024 -1.9824 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 4.2685 -2.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 3.6711 -1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 4.2955 -0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 4.4978 0.7948 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2256 5.5479 0.9146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6707 5.7171 2.2183 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1084 5.4174 2.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 6.2653 1.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 5.2467 3.2732 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3976 6.1165 3.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 3.8100 3.1180 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0892 3.0913 4.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7084 3.3503 1.6509 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0645 2.2367 1.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 1.1303 1.8493 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3251 0.4011 0.8924 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 -0.4131 1.6477 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3155 -1.7371 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 -1.5536 -0.3748 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 -0.6689 3.0564 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8584 0.0614 3.8288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 -0.4326 3.6353 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0399 -1.5694 4.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2975 0.0703 2.4616 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6156 0.3687 2.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -0.5967 2.2337 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8257 -0.3271 0.8649 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 -1.5507 0.3566 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4394 -1.2662 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4747 -0.6174 0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 -2.6242 1.2916 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5626 -3.5373 1.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 -2.2170 2.6177 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5880 -2.2576 2.5479 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6656 -0.8495 2.9887 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5786 -0.6724 4.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5306 0.2471 4.7659 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9854 1.4663 5.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0046 2.4090 5.0182 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4723 3.7856 5.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9854 3.9277 6.5593 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2288 2.1371 5.8202 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3001 2.7696 5.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5978 0.6984 5.9411 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2972 0.4738 7.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4071 -0.2481 5.8672 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8542 -1.5207 5.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1479 2.4985 -1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 1.8646 -3.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 0.7460 -3.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 0.0327 -4.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 -1.2209 -4.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -2.1052 -5.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5506 -3.3206 -5.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 -3.6630 -4.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0869 -4.8996 -4.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 -5.1068 -3.6194 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0718 -5.3435 -2.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9761 -5.6012 -1.4574 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4025 -6.6770 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 -6.2539 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2576 -6.0783 -2.0185 C 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8.5249 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1893 0.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6452 -1.3717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5864 -0.5949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2058 -2.0150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9203 -1.6025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0215 0.5475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8420 0.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6090 -0.1670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9445 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7650 -1.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 0.0045 0.0000 O 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 -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 2.8579 -1.6500 0.0000 O 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 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 4 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 29 38 1 0 0 0 0 38 39 1 6 0 0 0 40 39 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 1 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 6 0 0 0 46 45 1 6 0 0 0 46 47 1 0 0 0 0 47 48 1 1 0 0 0 47 49 1 0 0 0 0 49 50 1 6 0 0 0 49 51 1 0 0 0 0 51 52 1 1 0 0 0 51 53 1 0 0 0 0 53 54 1 6 0 0 0 54 55 1 0 0 0 0 53 56 1 0 0 0 0 46 56 1 0 0 0 0 44 57 1 0 0 0 0 57 58 1 1 0 0 0 57 59 1 0 0 0 0 59 60 1 6 0 0 0 59 61 1 0 0 0 0 61 62 1 1 0 0 0 62 63 1 0 0 0 0 61 64 1 0 0 0 0 43 64 1 0 0 0 0 41 65 1 0 0 0 0 65 66 1 6 0 0 0 65 67 1 0 0 0 0 67 68 1 1 0 0 0 67 69 1 0 0 0 0 69 70 1 6 0 0 0 70 71 1 0 0 0 0 69 72 1 0 0 0 0 40 72 1 0 0 0 0 25 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 80 79 1 6 0 0 0 80 81 1 0 0 0 0 81 82 1 6 0 0 0 83 82 1 1 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 1 0 0 0 86 87 1 0 0 0 0 85 88 1 0 0 0 0 88 89 1 6 0 0 0 88 90 1 0 0 0 0 83 90 1 0 0 0 0 90 91 1 1 0 0 0 92 91 1 1 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 1 0 0 0 95 96 1 0 0 0 0 94 97 1 0 0 0 0 97 98 1 6 0 0 0 97 99 1 0 0 0 0 92 99 1 0 0 0 0 99100 1 1 0 0 0 101100 1 1 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 1 0 0 0 104105 1 0 0 0 0 103106 1 0 0 0 0 106107 1 6 0 0 0 106108 1 0 0 0 0 101108 1 0 0 0 0 108109 1 1 0 0 0 81110 1 0 0 0 0 110111 1 1 0 0 0 110112 1 0 0 0 0 112113 1 6 0 0 0 113114 1 0 0 0 0 112115 1 0 0 0 0 80115 1 0 0 0 0 78116 1 0 0 0 0 116117 2 0 0 0 0 75117 1 0 0 0 0 74118 2 0 0 0 0 118119 1 0 0 0 0 118120 1 0 0 0 0 24120 1 0 0 0 0 120121 2 0 0 0 0 M END > <DATABASE_ID> NP0084841 > <DATABASE_NAME> NP-MRD > <SMILES> CCCCCCCCC=CCCCCCCCC(=O)OC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C77H114O44/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-43(86)115-63-34(106-73-67(56(98)46(88)36(24-79)109-73)120-77-69(58(100)48(90)38(26-81)111-77)121-76-68(57(99)47(89)37(25-80)110-76)117-71-61(103)55(97)45(87)35(23-78)107-71)22-33-44(54(63)96)53(95)59(101)62(105-33)31-18-20-32(21-19-31)104-72-64(50(92)40(28-83)112-72)118-75-66(52(94)42(30-85)114-75)119-74-65(51(93)41(29-84)113-74)116-70-60(102)49(91)39(27-82)108-70/h9-10,18-22,35-42,45-52,55-58,60-61,64-85,87-94,96-103H,2-8,11-17,23-30H2,1H3/t35-,36-,37-,38-,39+,40+,41+,42+,45-,46-,47-,48-,49+,50+,51+,52+,55+,56+,57+,58+,60-,61-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75-,76+,77+/m1/s1 > <INCHI_KEY> YBZNOCIOPBDLCB-XCEWXCHESA-N > <FORMULA> C77H114O44 > <MOLECULAR_WEIGHT> 1743.715 > <EXACT_MASS> 1742.668296951 > <JCHEM_ACCEPTOR_COUNT> 43 > <JCHEM_ATOM_COUNT> 235 > <JCHEM_AVERAGE_POLARIZABILITY> 178.1923753301851 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 24 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-(4-{[(2R,3R,4S,5S)-3-{[(2R,3R,4S,5S)-3-{[(2R,3R,4S,5S)-3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phenyl)-7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-4-oxo-4H-chromen-6-yl octadec-9-enoate > <ALOGPS_LOGP> 0.90 > <JCHEM_LOGP> -2.9155403673333335 > <ALOGPS_LOGS> -2.56 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 11 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.129167675429345 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.8885665173489405 > <JCHEM_PKA_STRONGEST_BASIC> -3.6858386621481225 > <JCHEM_POLAR_SURFACE_AREA> 685.8000000000004 > <JCHEM_REFRACTIVITY> 395.6907999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 42 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.86e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-(4-{[(2R,3R,4S,5S)-3-{[(2R,3R,4S,5S)-3-{[(2R,3R,4S,5S)-3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phenyl)-7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-4-oxochromen-6-yl octadec-9-enoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0084841 (AG 11)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 -4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.335 -12.320 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.668 -14.630 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.668 -16.170 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.002 -16.940 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.002 -18.480 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -9.336 -19.250 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.000 4.620 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 0.000 6.160 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.667 4.620 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.667 6.160 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.001 3.850 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.627 5.257 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -4.001 2.310 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.335 1.540 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -6.668 2.310 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.668 3.850 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.335 4.620 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.335 6.160 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.668 6.930 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -8.002 6.160 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -9.336 6.930 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.336 8.470 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.171 8.609 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -10.669 9.240 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -10.669 10.780 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -12.003 8.470 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -13.337 9.240 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -12.003 6.930 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -13.337 6.160 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -14.670 6.930 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -10.669 6.160 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -6.668 8.470 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -8.002 9.240 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -5.335 9.240 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -5.335 10.780 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.001 8.470 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.667 9.240 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.667 10.780 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -4.001 6.930 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -8.002 4.620 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -8.907 5.866 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -9.336 3.850 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -10.669 4.620 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -9.336 2.310 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -10.669 1.540 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -12.003 2.310 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -8.002 1.540 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 10.669 1.540 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 12.076 2.166 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 12.396 3.673 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 13.861 4.149 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 14.337 5.613 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 15.877 5.613 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 16.782 6.859 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 16.156 8.266 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 16.353 4.149 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 17.818 3.673 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 15.107 3.243 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 15.107 1.703 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 16.441 0.933 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 17.848 1.560 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 18.878 0.415 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 20.410 0.576 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 21.036 1.983 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 18.221 -0.498 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 18.734 -2.325 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 16.602 -0.598 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 15.247 -1.572 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 15.777 -3.135 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 15.882 -1.814 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 17.234 -1.227 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 15.913 -1.122 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 15.287 0.285 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 18.004 -2.561 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 17.895 -1.111 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 17.184 -3.761 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 18.518 -2.991 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 13.107 1.022 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 14.638 1.183 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 12.337 -0.312 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 12.963 -1.719 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 14.495 -1.880 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 10.830 0.008 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 20 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 CONECT 20 2 21 CONECT 21 20 22 27 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 120 CONECT 25 24 26 73 CONECT 26 25 27 CONECT 27 26 21 28 CONECT 28 27 29 CONECT 29 28 30 38 CONECT 30 29 31 CONECT 31 30 32 34 CONECT 32 31 33 CONECT 33 32 CONECT 34 31 35 36 CONECT 35 34 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 29 39 CONECT 39 38 40 CONECT 40 39 41 72 CONECT 41 40 42 65 CONECT 42 41 43 CONECT 43 42 44 64 CONECT 44 43 45 57 CONECT 45 44 46 CONECT 46 45 47 56 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 CONECT 51 49 52 53 CONECT 52 51 CONECT 53 51 54 56 CONECT 54 53 55 CONECT 55 54 CONECT 56 53 46 CONECT 57 44 58 59 CONECT 58 57 CONECT 59 57 60 61 CONECT 60 59 CONECT 61 59 62 64 CONECT 62 61 63 CONECT 63 62 CONECT 64 61 43 CONECT 65 41 66 67 CONECT 66 65 CONECT 67 65 68 69 CONECT 68 67 CONECT 69 67 70 72 CONECT 70 69 71 CONECT 71 70 CONECT 72 69 40 CONECT 73 25 74 CONECT 74 73 75 118 CONECT 75 74 76 117 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 116 CONECT 79 78 80 CONECT 80 79 81 115 CONECT 81 80 82 110 CONECT 82 81 83 CONECT 83 82 84 90 CONECT 84 83 85 CONECT 85 84 86 88 CONECT 86 85 87 CONECT 87 86 CONECT 88 85 89 90 CONECT 89 88 CONECT 90 88 83 91 CONECT 91 90 92 CONECT 92 91 93 99 CONECT 93 92 94 CONECT 94 93 95 97 CONECT 95 94 96 CONECT 96 95 CONECT 97 94 98 99 CONECT 98 97 CONECT 99 97 92 100 CONECT 100 99 101 CONECT 101 100 102 108 CONECT 102 101 103 CONECT 103 102 104 106 CONECT 104 103 105 CONECT 105 104 CONECT 106 103 107 108 CONECT 107 106 CONECT 108 106 101 109 CONECT 109 108 CONECT 110 81 111 112 CONECT 111 110 CONECT 112 110 113 115 CONECT 113 112 114 CONECT 114 113 CONECT 115 112 80 CONECT 116 78 117 CONECT 117 116 75 CONECT 118 74 119 120 CONECT 119 118 CONECT 120 118 24 121 CONECT 121 120 MASTER 0 0 0 0 0 0 0 0 121 0 262 0 END SMILES for NP0084841 (AG 11)CCCCCCCCC=CCCCCCCCC(=O)OC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0084841 (AG 11)InChI=1S/C77H114O44/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-43(86)115-63-34(106-73-67(56(98)46(88)36(24-79)109-73)120-77-69(58(100)48(90)38(26-81)111-77)121-76-68(57(99)47(89)37(25-80)110-76)117-71-61(103)55(97)45(87)35(23-78)107-71)22-33-44(54(63)96)53(95)59(101)62(105-33)31-18-20-32(21-19-31)104-72-64(50(92)40(28-83)112-72)118-75-66(52(94)42(30-85)114-75)119-74-65(51(93)41(29-84)113-74)116-70-60(102)49(91)39(27-82)108-70/h9-10,18-22,35-42,45-52,55-58,60-61,64-85,87-94,96-103H,2-8,11-17,23-30H2,1H3/t35-,36-,37-,38-,39+,40+,41+,42+,45-,46-,47-,48-,49+,50+,51+,52+,55+,56+,57+,58+,60-,61-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75-,76+,77+/m1/s1 3D Structure for NP0084841 (AG 11) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C77H114O44 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1743.7150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1742.66830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-(4-{[(2R,3R,4S,5S)-3-{[(2R,3R,4S,5S)-3-{[(2R,3R,4S,5S)-3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phenyl)-7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-4-oxo-4H-chromen-6-yl octadec-9-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-(4-{[(2R,3R,4S,5S)-3-{[(2R,3R,4S,5S)-3-{[(2R,3R,4S,5S)-3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phenyl)-7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-4-oxochromen-6-yl octadec-9-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCC=CCCCCCCCC(=O)OC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C77H114O44/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-43(86)115-63-34(106-73-67(56(98)46(88)36(24-79)109-73)120-77-69(58(100)48(90)38(26-81)111-77)121-76-68(57(99)47(89)37(25-80)110-76)117-71-61(103)55(97)45(87)35(23-78)107-71)22-33-44(54(63)96)53(95)59(101)62(105-33)31-18-20-32(21-19-31)104-72-64(50(92)40(28-83)112-72)118-75-66(52(94)42(30-85)114-75)119-74-65(51(93)41(29-84)113-74)116-70-60(102)49(91)39(27-82)108-70/h9-10,18-22,35-42,45-52,55-58,60-61,64-85,87-94,96-103H,2-8,11-17,23-30H2,1H3/t35-,36-,37-,38-,39+,40+,41+,42+,45-,46-,47-,48-,49+,50+,51+,52+,55+,56+,57+,58+,60-,61-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75-,76+,77+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YBZNOCIOPBDLCB-XCEWXCHESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB 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 | 163183832 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |