Showing NP-Card for Capsianoside J (NP0085110)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 05:43:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 05:43:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0085110 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Capsianoside J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Capsianoside J is found in Capsicum chinense . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0085110 (Capsianoside J)Mrv1652304292207432D 131138 0 0 1 0 999 V2000 5.7158 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -13.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 -14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -14.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -21.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -23.5125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 -23.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5914 -24.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -24.9414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8289 -24.9414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2414 -24.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2414 -25.6559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0664 -25.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8289 -26.3704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2414 -27.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8289 -27.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0039 -27.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5914 -28.5138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7664 -28.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3539 -29.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -29.2283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5914 -29.9427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8289 -29.2283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2414 -29.9427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2414 -28.5138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0664 -28.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -26.3704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5914 -27.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7664 -27.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5914 -25.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4164 -22.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2414 -22.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -9.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7171 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -10.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7171 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -13.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -13.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -14.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -14.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -12.3750 0.0000 O 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 4.2868 -9.9000 0.0000 C 0 0 2 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 3.5724 -9.4875 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 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -8.2500 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 2.1434 -7.0125 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 1.4289 -5.7750 0.0000 C 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 -5.7750 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 3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3974 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 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 -1.6500 0.0000 C 0 0 2 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 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 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 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 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 0.0000 0.8250 0.0000 C 0 0 1 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 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 1 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 2.1434 2.0625 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 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 -3.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 4 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 39 40 1 6 0 0 0 41 40 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 1 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 6 0 0 0 46 48 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 41 50 1 0 0 0 0 50 51 1 6 0 0 0 39 52 1 0 0 0 0 52 53 1 1 0 0 0 53 54 1 0 0 0 0 52 55 1 0 0 0 0 34 55 1 0 0 0 0 31 56 1 0 0 0 0 56 57 2 0 0 0 0 13 58 1 0 0 0 0 58 59 1 0 0 0 0 8 59 1 0 0 0 0 59 60 1 1 0 0 0 60 61 1 0 0 0 0 62 61 1 6 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 1 0 0 0 64 66 1 0 0 0 0 66 67 1 6 0 0 0 66 68 1 0 0 0 0 68 69 1 1 0 0 0 68 70 1 0 0 0 0 62 70 1 0 0 0 0 70 71 1 1 0 0 0 6 72 1 0 0 0 0 5 73 1 0 0 0 0 73 74 1 1 0 0 0 75 74 1 6 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 75 80 1 0 0 0 0 79 81 1 1 0 0 0 78 82 1 6 0 0 0 77 83 1 1 0 0 0 76 84 1 1 0 0 0 73 85 1 0 0 0 0 85 86 1 6 0 0 0 85 87 1 0 0 0 0 72 87 1 0 0 0 0 87 88 1 1 0 0 0 3 89 2 0 0 0 0 2 90 2 0 0 0 0 90 91 1 0 0 0 0 91 92 1 1 0 0 0 91 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 2 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 99102 2 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 105108 1 6 0 0 0 109108 1 6 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 109114 1 0 0 0 0 114115 1 1 0 0 0 113116 1 6 0 0 0 112117 1 1 0 0 0 118117 1 1 0 0 0 118119 1 0 0 0 0 119120 1 6 0 0 0 119121 1 0 0 0 0 121122 1 1 0 0 0 121123 1 0 0 0 0 123124 1 6 0 0 0 123125 1 0 0 0 0 125126 1 1 0 0 0 126127 1 0 0 0 0 125128 1 0 0 0 0 118128 1 0 0 0 0 111129 1 6 0 0 0 129130 1 0 0 0 0 105131 1 1 0 0 0 M END 3D MOL for NP0085110 (Capsianoside J)RDKit 3D 275282 0 0 0 0 0 0 0 0999 V2000 10.3335 -3.2308 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4422 -3.8689 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0136 -3.6251 0.4950 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8464 -2.3314 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 -4.6851 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4187 -6.0356 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6954 -7.0830 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7188 -7.8227 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3347 -7.6916 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5096 -8.9477 -1.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 -8.8414 1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6531 -8.6415 1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -8.6096 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9826 -7.5378 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 -6.4525 1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 -7.5066 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 -6.4016 -1.5570 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3971 -6.6288 -2.5964 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -5.0356 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 -4.1374 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 -4.5558 -1.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 -2.7546 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 -1.9705 -0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9869 -2.2046 -0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -0.8126 0.3195 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1320 -0.0638 -0.2483 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2075 1.1942 0.3307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 2.2328 -0.6076 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7338 3.2837 -0.5028 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1038 2.7563 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 3.7595 -0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2814 4.1900 0.4852 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2006 5.5280 0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 6.2814 0.5381 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9605 7.7205 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 5.9076 1.3683 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6651 5.7911 0.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2453 4.5132 1.9468 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2600 4.6629 2.9174 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 3.7017 0.7991 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6824 2.3440 1.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 4.3580 -1.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 5.0199 -1.1240 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9270 5.9678 -2.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 7.1927 -1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 7.8276 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 8.1927 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8188 8.1021 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1381 7.8502 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 6.9597 2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 6.6362 3.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 5.7513 4.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4549 7.0518 2.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5914 6.6425 3.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7670 6.0618 2.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3585 4.8569 2.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7772 3.6980 2.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5331 4.7833 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1238 3.5913 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2856 2.7888 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7532 1.6649 -1.2626 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9409 2.2918 -2.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8096 0.8430 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8001 0.6286 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7271 0.8921 -1.8866 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5580 0.2313 -0.9897 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3754 -1.1324 -1.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9317 -1.9407 -0.3096 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8774 -3.3658 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4148 -4.2867 0.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3315 -1.5337 0.0832 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3312 -1.0715 1.3727 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0019 -1.8947 2.2730 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.0624 -1.3145 2.9107 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7621 -0.3976 3.8781 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4809 0.9846 3.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1924 1.8224 4.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6966 -0.7811 4.8469 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1110 -1.7264 5.7735 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4871 -1.3067 4.1404 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8379 -0.3231 3.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9520 -2.4314 3.2236 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4775 -3.4295 4.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9018 -0.6200 -0.9430 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1599 -1.4068 -2.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9926 0.5337 -1.2787 C 0 0 1 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 1.4289 -5.7750 0.0000 C 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 -5.7750 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 3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3974 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 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 -1.6500 0.0000 C 0 0 2 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 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 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 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 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 0.0000 0.8250 0.0000 C 0 0 1 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 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 1 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 2.1434 2.0625 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 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 -3.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 4 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 39 40 1 6 0 0 0 41 40 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 1 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 6 0 0 0 46 48 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 41 50 1 0 0 0 0 50 51 1 6 0 0 0 39 52 1 0 0 0 0 52 53 1 1 0 0 0 53 54 1 0 0 0 0 52 55 1 0 0 0 0 34 55 1 0 0 0 0 31 56 1 0 0 0 0 56 57 2 0 0 0 0 13 58 1 0 0 0 0 58 59 1 0 0 0 0 8 59 1 0 0 0 0 59 60 1 1 0 0 0 60 61 1 0 0 0 0 62 61 1 6 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 1 0 0 0 64 66 1 0 0 0 0 66 67 1 6 0 0 0 66 68 1 0 0 0 0 68 69 1 1 0 0 0 68 70 1 0 0 0 0 62 70 1 0 0 0 0 70 71 1 1 0 0 0 6 72 1 0 0 0 0 5 73 1 0 0 0 0 73 74 1 1 0 0 0 75 74 1 6 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 75 80 1 0 0 0 0 79 81 1 1 0 0 0 78 82 1 6 0 0 0 77 83 1 1 0 0 0 76 84 1 1 0 0 0 73 85 1 0 0 0 0 85 86 1 6 0 0 0 85 87 1 0 0 0 0 72 87 1 0 0 0 0 87 88 1 1 0 0 0 3 89 2 0 0 0 0 2 90 2 0 0 0 0 90 91 1 0 0 0 0 91 92 1 1 0 0 0 91 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 2 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 99102 2 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 105108 1 6 0 0 0 109108 1 6 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 109114 1 0 0 0 0 114115 1 1 0 0 0 113116 1 6 0 0 0 112117 1 1 0 0 0 118117 1 1 0 0 0 118119 1 0 0 0 0 119120 1 6 0 0 0 119121 1 0 0 0 0 121122 1 1 0 0 0 121123 1 0 0 0 0 123124 1 6 0 0 0 123125 1 0 0 0 0 125126 1 1 0 0 0 126127 1 0 0 0 0 125128 1 0 0 0 0 118128 1 0 0 0 0 111129 1 6 0 0 0 129130 1 0 0 0 0 105131 1 1 0 0 0 M END > <DATABASE_ID> NP0085110 > <DATABASE_NAME> NP-MRD > <SMILES> C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2OC(=O)C(C)=C[C@H](O)C\C(C)=C\CC\C(CO)=C\CC[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C88H144O43/c1-13-87(11,130-84-71(112)64(105)73(51(35-92)122-84)126-82-68(109)61(102)57(98)49(33-90)120-82)28-18-25-40(4)21-15-20-39(3)22-16-24-42(6)37-115-80-70(111)63(104)75(53(124-80)38-116-79-66(107)59(100)54(95)44(8)117-79)128-86-77(76(56(97)46(10)119-86)129-81-67(108)60(101)55(96)45(9)118-81)125-78(114)43(7)31-48(94)30-41(5)23-17-26-47(32-89)27-19-29-88(12,14-2)131-85-72(113)65(106)74(52(36-93)123-85)127-83-69(110)62(103)58(99)50(34-91)121-83/h13-14,20,23-25,27,31,44-46,48-77,79-86,89-113H,1-2,15-19,21-22,26,28-30,32-38H2,3-12H3/b39-20+,40-25+,41-23+,42-24?,43-31?,47-27-/t44-,45-,46-,48+,49+,50+,51+,52+,53+,54-,55-,56-,57+,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,79+,80+,81-,82-,83-,84-,85-,86-,87+,88+/m0/s1 > <INCHI_KEY> VNTBLKBBLRFBOP-LQICXKEISA-N > <FORMULA> C88H144O43 > <MOLECULAR_WEIGHT> 1890.077 > <EXACT_MASS> 1888.908133297 > <JCHEM_ACCEPTOR_COUNT> 42 > <JCHEM_ATOM_COUNT> 275 > <JCHEM_AVERAGE_POLARIZABILITY> 199.11143011492527 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 25 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4R,5S,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(6E,10E,14S)-14-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-5-hydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (4R,6E,10Z,14S)-14-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethylhexadeca-2,6,10,15-tetraenoate > <ALOGPS_LOGP> 0.70 > <JCHEM_LOGP> -2.7949695833333337 > <ALOGPS_LOGS> -3.54 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.880409936450652 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.51262223527311 > <JCHEM_PKA_STRONGEST_BASIC> -3.685502042170145 > <JCHEM_POLAR_SURFACE_AREA> 679.7300000000004 > <JCHEM_REFRACTIVITY> 453.58879999999965 > <JCHEM_ROTATABLE_BOND_COUNT> 46 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.46e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4R,5S,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(6E,10E,14S)-14-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-5-hydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (4R,6E,10Z,14S)-14-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethylhexadeca-2,6,10,15-tetraenoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0085110 (Capsianoside J)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 C UNK 0 10.669 -20.020 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.336 -20.790 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.336 -22.330 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 10.669 -23.100 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 10.669 -24.640 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.003 -25.410 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 13.337 -24.640 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 14.670 -25.410 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 14.670 -26.950 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 13.337 -27.720 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 16.004 -27.720 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 16.004 -29.260 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 17.338 -26.950 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 18.672 -27.720 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 18.672 -29.260 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 20.005 -30.030 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 21.339 -29.260 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 20.005 -31.570 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 21.339 -32.340 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 21.339 -33.880 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 22.673 -34.650 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 24.006 -33.880 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 22.673 -36.190 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 24.006 -36.960 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 24.006 -38.500 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 25.340 -39.270 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 26.674 -38.500 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 25.340 -40.810 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 26.674 -41.580 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 26.674 -43.120 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 28.007 -43.890 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 29.341 -44.660 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 27.237 -45.224 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 28.007 -46.557 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 29.547 -46.557 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 30.317 -45.224 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 30.317 -47.891 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 31.857 -47.891 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 29.547 -49.225 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 30.317 -50.558 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 29.547 -51.892 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 28.007 -51.892 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 27.237 -53.226 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 25.697 -53.226 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 24.927 -54.559 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 28.007 -54.559 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 27.237 -55.893 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 29.547 -54.559 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 30.317 -55.893 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 30.317 -53.226 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 31.857 -53.226 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 28.007 -49.225 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 27.237 -50.558 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 25.697 -50.558 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 27.237 -47.891 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 28.777 -42.556 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 30.317 -42.556 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 17.338 -25.410 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 16.004 -24.640 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 16.004 -23.100 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 17.338 -22.330 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 17.338 -20.790 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 16.004 -20.020 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 16.004 -18.480 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 14.670 -17.710 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 17.338 -17.710 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 17.338 -16.170 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 18.672 -18.480 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 20.005 -17.710 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 18.672 -20.020 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 20.005 -20.790 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 12.003 -26.950 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 9.336 -25.410 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 8.002 -24.640 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 6.668 -25.410 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 5.335 -24.640 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 4.001 -25.410 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 4.001 -26.950 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 5.335 -27.720 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 6.668 -26.950 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 5.335 -29.260 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 2.667 -27.720 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 2.667 -24.640 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 5.335 -23.100 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 9.336 -26.950 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 8.002 -27.720 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 10.669 -27.720 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 10.669 -29.260 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 8.002 -23.100 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 8.002 -20.020 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 8.002 -18.480 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 9.336 -17.710 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 6.668 -17.710 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 6.668 -16.170 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 8.002 -15.400 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 5.335 -15.400 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 4.001 -13.090 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 2.667 -10.780 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 1.334 -11.550 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 5.335 -10.780 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 6.668 -8.470 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 8.208 -6.930 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 8.978 -8.264 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 4.001 3.850 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 2.667 0.000 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 7.914 -6.025 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 90 CONECT 3 2 4 89 CONECT 4 3 5 CONECT 5 4 6 73 CONECT 6 5 7 72 CONECT 7 6 8 CONECT 8 7 9 59 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 CONECT 12 11 CONECT 13 11 14 58 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 33 56 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 55 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 40 52 CONECT 40 39 41 CONECT 41 40 42 50 CONECT 42 41 43 CONECT 43 42 44 46 CONECT 44 43 45 CONECT 45 44 CONECT 46 43 47 48 CONECT 47 46 CONECT 48 46 49 50 CONECT 49 48 CONECT 50 48 41 51 CONECT 51 50 CONECT 52 39 53 55 CONECT 53 52 54 CONECT 54 53 CONECT 55 52 34 CONECT 56 31 57 CONECT 57 56 CONECT 58 13 59 CONECT 59 58 8 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 70 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 68 CONECT 67 66 CONECT 68 66 69 70 CONECT 69 68 CONECT 70 68 62 71 CONECT 71 70 CONECT 72 6 87 CONECT 73 5 74 85 CONECT 74 73 75 CONECT 75 74 76 80 CONECT 76 75 77 84 CONECT 77 76 78 83 CONECT 78 77 79 82 CONECT 79 78 80 81 CONECT 80 79 75 CONECT 81 79 CONECT 82 78 CONECT 83 77 CONECT 84 76 CONECT 85 73 86 87 CONECT 86 85 CONECT 87 85 72 88 CONECT 88 87 CONECT 89 3 CONECT 90 2 91 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 102 CONECT 100 99 101 CONECT 101 100 CONECT 102 99 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 108 131 CONECT 106 105 107 CONECT 107 106 CONECT 108 105 109 CONECT 109 108 110 114 CONECT 110 109 111 CONECT 111 110 112 129 CONECT 112 111 113 117 CONECT 113 112 114 116 CONECT 114 113 109 115 CONECT 115 114 CONECT 116 113 CONECT 117 112 118 CONECT 118 117 119 128 CONECT 119 118 120 121 CONECT 120 119 CONECT 121 119 122 123 CONECT 122 121 CONECT 123 121 124 125 CONECT 124 123 CONECT 125 123 126 128 CONECT 126 125 127 CONECT 127 126 CONECT 128 125 118 CONECT 129 111 130 CONECT 130 129 CONECT 131 105 MASTER 0 0 0 0 0 0 0 0 131 0 276 0 END SMILES for NP0085110 (Capsianoside J)C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2OC(=O)C(C)=C[C@H](O)C\C(C)=C\CC\C(CO)=C\CC[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O)[C@H]1O INCHI for NP0085110 (Capsianoside J)InChI=1S/C88H144O43/c1-13-87(11,130-84-71(112)64(105)73(51(35-92)122-84)126-82-68(109)61(102)57(98)49(33-90)120-82)28-18-25-40(4)21-15-20-39(3)22-16-24-42(6)37-115-80-70(111)63(104)75(53(124-80)38-116-79-66(107)59(100)54(95)44(8)117-79)128-86-77(76(56(97)46(10)119-86)129-81-67(108)60(101)55(96)45(9)118-81)125-78(114)43(7)31-48(94)30-41(5)23-17-26-47(32-89)27-19-29-88(12,14-2)131-85-72(113)65(106)74(52(36-93)123-85)127-83-69(110)62(103)58(99)50(34-91)121-83/h13-14,20,23-25,27,31,44-46,48-77,79-86,89-113H,1-2,15-19,21-22,26,28-30,32-38H2,3-12H3/b39-20+,40-25+,41-23+,42-24?,43-31?,47-27-/t44-,45-,46-,48+,49+,50+,51+,52+,53+,54-,55-,56-,57+,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,79+,80+,81-,82-,83-,84-,85-,86-,87+,88+/m0/s1 3D Structure for NP0085110 (Capsianoside J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C88H144O43 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1890.0770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1888.90813 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4R,5S,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(6E,10E,14S)-14-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-5-hydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (4R,6E,10Z,14S)-14-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethylhexadeca-2,6,10,15-tetraenoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4R,5S,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(6E,10E,14S)-14-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-5-hydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (4R,6E,10Z,14S)-14-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethylhexadeca-2,6,10,15-tetraenoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2OC(=O)C(C)=C[C@H](O)C\C(C)=C\CC\C(CO)=C\CC[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C88H144O43/c1-13-87(11,130-84-71(112)64(105)73(51(35-92)122-84)126-82-68(109)61(102)57(98)49(33-90)120-82)28-18-25-40(4)21-15-20-39(3)22-16-24-42(6)37-115-80-70(111)63(104)75(53(124-80)38-116-79-66(107)59(100)54(95)44(8)117-79)128-86-77(76(56(97)46(10)119-86)129-81-67(108)60(101)55(96)45(9)118-81)125-78(114)43(7)31-48(94)30-41(5)23-17-26-47(32-89)27-19-29-88(12,14-2)131-85-72(113)65(106)74(52(36-93)123-85)127-83-69(110)62(103)58(99)50(34-91)121-83/h13-14,20,23-25,27,31,44-46,48-77,79-86,89-113H,1-2,15-19,21-22,26,28-30,32-38H2,3-12H3/b39-20+,40-25+,41-23+,42-24?,43-31?,47-27-/t44-,45-,46-,48+,49+,50+,51+,52+,53+,54-,55-,56-,57+,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,79+,80+,81-,82-,83-,84-,85-,86-,87+,88+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VNTBLKBBLRFBOP-LQICXKEISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |