Showing NP-Card for 3,7,3'-tri-O-methylquercetin-4'-O-beta-D-apiofuranosyl-(1-2)-O-beta-D-glu+ (NP0043293)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:44:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043293 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3,7,3'-tri-O-methylquercetin-4'-O-beta-D-apiofuranosyl-(1-2)-O-beta-D-glu+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3,7,3'-tri-O-methylquercetin-4'-O-beta-D-apiofuranosyl-(1-2)-O-beta-D-glu+ is found in Viscum album. It was first documented in 2013 (Nhiem, N. X., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043293 (3,7,3'-tri-O-methylquercetin-4'-O-beta-D-apiofuranosyl-(1-2)-O-beta-D-glu+)Mrv1652306212102443D 79 83 0 0 0 0 999 V2000 2.4033 -9.4678 -4.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 -8.2941 -3.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -7.2772 -3.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 -7.2854 -2.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1184 -6.1719 -2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 -6.2560 -1.7205 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 -5.0438 -1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8401 -3.8552 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 -3.8555 -0.7964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 -2.7003 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -1.5377 -0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 -1.0178 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 -2.8490 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6269 -1.7861 -1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 -1.3652 -2.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 -0.3721 -2.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 0.2144 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 1.1631 -1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 2.4625 -0.7875 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8646 3.3463 -1.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 3.5850 -2.4569 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4004 2.6968 -3.6887 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2956 2.8267 -4.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3124 3.4276 -1.4361 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4509 4.2033 -1.8237 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8136 3.8858 -0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9227 3.8200 0.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 3.0081 0.4097 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7705 3.8079 1.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 3.7371 2.6249 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3371 4.3806 2.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 5.1686 4.1262 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7653 4.8099 4.6936 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8594 3.6228 5.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 5.9196 5.5331 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0049 7.1310 4.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 4.4744 3.4200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1318 3.6521 3.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 -0.2165 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0286 0.3862 1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 -0.1383 2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -1.2126 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 -3.9727 -2.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 -5.0365 -2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -6.1482 -2.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 -10.1763 -4.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 -9.2487 -4.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 -9.9415 -3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -8.1381 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6568 -5.4200 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -1.1433 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 -1.4743 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 0.0545 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -1.8062 -3.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5901 -0.0532 -3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 2.4292 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 4.6221 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 2.9757 -4.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4719 1.6404 -3.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 2.9175 -4.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 2.3883 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9953 4.2683 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5246 4.9436 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 4.1190 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 2.1619 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 2.6862 2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 4.9370 4.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 6.2182 3.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 3.2098 5.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 5.6149 5.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 6.1132 6.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 7.7781 5.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 5.3720 2.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 3.4610 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 0.4034 3.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 0.0289 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.1989 2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 -1.5661 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -6.1398 -3.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 22 23 1 0 0 0 0 5 6 1 0 0 0 0 19 28 1 0 0 0 0 3 2 1 0 0 0 0 28 26 1 0 0 0 0 2 1 1 0 0 0 0 3 4 2 0 0 0 0 13 14 1 0 0 0 0 26 24 1 0 0 0 0 14 15 2 0 0 0 0 4 5 1 0 0 0 0 15 16 1 0 0 0 0 5 7 2 0 0 0 0 16 17 2 0 0 0 0 24 21 1 0 0 0 0 17 39 1 0 0 0 0 44 45 2 0 0 0 0 39 42 2 0 0 0 0 42 14 1 0 0 0 0 45 3 1 0 0 0 0 39 40 1 0 0 0 0 44 7 1 0 0 0 0 40 41 1 0 0 0 0 17 18 1 0 0 0 0 21 20 1 0 0 0 0 28 29 1 0 0 0 0 20 19 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 33 37 1 0 0 0 0 37 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 44 43 1 0 0 0 0 33 35 1 0 0 0 0 7 8 1 0 0 0 0 35 36 1 0 0 0 0 8 10 1 0 0 0 0 33 34 1 1 0 0 0 10 13 2 0 0 0 0 37 38 1 0 0 0 0 13 43 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 21 22 1 0 0 0 0 19 18 1 0 0 0 0 30 29 1 0 0 0 0 19 56 1 1 0 0 0 24 61 1 1 0 0 0 25 62 1 0 0 0 0 26 63 1 6 0 0 0 27 64 1 0 0 0 0 28 65 1 1 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 21 57 1 6 0 0 0 23 60 1 0 0 0 0 4 49 1 0 0 0 0 45 79 1 0 0 0 0 6 50 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 42 78 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 37 73 1 6 0 0 0 30 66 1 1 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 34 69 1 0 0 0 0 38 74 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 M END 3D MOL for NP0043293 (3,7,3'-tri-O-methylquercetin-4'-O-beta-D-apiofuranosyl-(1-2)-O-beta-D-glu+)RDKit 3D 79 83 0 0 0 0 0 0 0 0999 V2000 2.4033 -9.4678 -4.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 -8.2941 -3.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -7.2772 -3.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 -7.2854 -2.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1184 -6.1719 -2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 -6.2560 -1.7205 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 -5.0438 -1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8401 -3.8552 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 -3.8555 -0.7964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 -2.7003 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -1.5377 -0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 -1.0178 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 -2.8490 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6269 -1.7861 -1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 -1.3652 -2.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 -0.3721 -2.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 0.2144 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 1.1631 -1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 2.4625 -0.7875 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8646 3.3463 -1.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 3.5850 -2.4569 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4004 2.6968 -3.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2956 2.8267 -4.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3124 3.4276 -1.4361 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4509 4.2033 -1.8237 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8136 3.8858 -0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9227 3.8200 0.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 3.0081 0.4097 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7705 3.8079 1.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 3.7371 2.6249 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3371 4.3806 2.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 5.1686 4.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7653 4.8099 4.6936 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8594 3.6228 5.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 5.9196 5.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 7.1310 4.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 4.4744 3.4200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1318 3.6521 3.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 -0.2165 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0286 0.3862 1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 -0.1383 2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -1.2126 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 -3.9727 -2.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 -5.0365 -2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -6.1482 -2.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 -10.1763 -4.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 -9.2487 -4.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 -9.9415 -3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -8.1381 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6568 -5.4200 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -1.1433 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 -1.4743 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 0.0545 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -1.8062 -3.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5901 -0.0532 -3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 2.4292 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 4.6221 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 2.9757 -4.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4719 1.6404 -3.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 2.9175 -4.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 2.3883 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9953 4.2683 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5246 4.9436 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 4.1190 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 2.1619 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 2.6862 2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 4.9370 4.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 6.2182 3.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 3.2098 5.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 5.6149 5.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 6.1132 6.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 7.7781 5.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 5.3720 2.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 3.4610 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 0.4034 3.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 0.0289 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.1989 2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 -1.5661 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -6.1398 -3.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 22 23 1 0 5 6 1 0 19 28 1 0 3 2 1 0 28 26 1 0 2 1 1 0 3 4 2 0 13 14 1 0 26 24 1 0 14 15 2 0 4 5 1 0 15 16 1 0 5 7 2 0 16 17 2 0 24 21 1 0 17 39 1 0 44 45 2 0 39 42 2 0 42 14 1 0 45 3 1 0 39 40 1 0 44 7 1 0 40 41 1 0 17 18 1 0 21 20 1 0 28 29 1 0 20 19 1 0 24 25 1 0 26 27 1 0 33 37 1 0 37 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 44 43 1 0 33 35 1 0 7 8 1 0 35 36 1 0 8 10 1 0 33 34 1 1 10 13 2 0 37 38 1 0 13 43 1 0 10 11 1 0 11 12 1 0 21 22 1 0 19 18 1 0 30 29 1 0 19 56 1 1 24 61 1 1 25 62 1 0 26 63 1 6 27 64 1 0 28 65 1 1 22 58 1 0 22 59 1 0 21 57 1 6 23 60 1 0 4 49 1 0 45 79 1 0 6 50 1 0 1 46 1 0 1 47 1 0 1 48 1 0 15 54 1 0 16 55 1 0 42 78 1 0 41 75 1 0 41 76 1 0 41 77 1 0 37 73 1 6 30 66 1 1 32 67 1 0 32 68 1 0 35 70 1 0 35 71 1 0 36 72 1 0 34 69 1 0 38 74 1 0 12 51 1 0 12 52 1 0 12 53 1 0 M END 3D SDF for NP0043293 (3,7,3'-tri-O-methylquercetin-4'-O-beta-D-apiofuranosyl-(1-2)-O-beta-D-glu+)Mrv1652306212102443D 79 83 0 0 0 0 999 V2000 2.4033 -9.4678 -4.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 -8.2941 -3.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -7.2772 -3.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 -7.2854 -2.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1184 -6.1719 -2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 -6.2560 -1.7205 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 -5.0438 -1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8401 -3.8552 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 -3.8555 -0.7964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 -2.7003 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -1.5377 -0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 -1.0178 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 -2.8490 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6269 -1.7861 -1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 -1.3652 -2.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 -0.3721 -2.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 0.2144 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 1.1631 -1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 2.4625 -0.7875 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8646 3.3463 -1.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 3.5850 -2.4569 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4004 2.6968 -3.6887 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2956 2.8267 -4.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3124 3.4276 -1.4361 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4509 4.2033 -1.8237 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8136 3.8858 -0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9227 3.8200 0.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 3.0081 0.4097 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7705 3.8079 1.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 3.7371 2.6249 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3371 4.3806 2.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 5.1686 4.1262 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7653 4.8099 4.6936 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8594 3.6228 5.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 5.9196 5.5331 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0049 7.1310 4.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 4.4744 3.4200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1318 3.6521 3.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 -0.2165 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0286 0.3862 1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 -0.1383 2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -1.2126 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 -3.9727 -2.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 -5.0365 -2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -6.1482 -2.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 -10.1763 -4.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 -9.2487 -4.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 -9.9415 -3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -8.1381 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6568 -5.4200 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -1.1433 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 -1.4743 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 0.0545 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -1.8062 -3.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5901 -0.0532 -3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 2.4292 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 4.6221 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 2.9757 -4.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4719 1.6404 -3.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 2.9175 -4.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 2.3883 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9953 4.2683 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5246 4.9436 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 4.1190 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 2.1619 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 2.6862 2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 4.9370 4.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 6.2182 3.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 3.2098 5.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 5.6149 5.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 6.1132 6.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 7.7781 5.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 5.3720 2.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 3.4610 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 0.4034 3.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 0.0289 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.1989 2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 -1.5661 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -6.1398 -3.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 22 23 1 0 0 0 0 5 6 1 0 0 0 0 19 28 1 0 0 0 0 3 2 1 0 0 0 0 28 26 1 0 0 0 0 2 1 1 0 0 0 0 3 4 2 0 0 0 0 13 14 1 0 0 0 0 26 24 1 0 0 0 0 14 15 2 0 0 0 0 4 5 1 0 0 0 0 15 16 1 0 0 0 0 5 7 2 0 0 0 0 16 17 2 0 0 0 0 24 21 1 0 0 0 0 17 39 1 0 0 0 0 44 45 2 0 0 0 0 39 42 2 0 0 0 0 42 14 1 0 0 0 0 45 3 1 0 0 0 0 39 40 1 0 0 0 0 44 7 1 0 0 0 0 40 41 1 0 0 0 0 17 18 1 0 0 0 0 21 20 1 0 0 0 0 28 29 1 0 0 0 0 20 19 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 33 37 1 0 0 0 0 37 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 44 43 1 0 0 0 0 33 35 1 0 0 0 0 7 8 1 0 0 0 0 35 36 1 0 0 0 0 8 10 1 0 0 0 0 33 34 1 1 0 0 0 10 13 2 0 0 0 0 37 38 1 0 0 0 0 13 43 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 21 22 1 0 0 0 0 19 18 1 0 0 0 0 30 29 1 0 0 0 0 19 56 1 1 0 0 0 24 61 1 1 0 0 0 25 62 1 0 0 0 0 26 63 1 6 0 0 0 27 64 1 0 0 0 0 28 65 1 1 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 21 57 1 6 0 0 0 23 60 1 0 0 0 0 4 49 1 0 0 0 0 45 79 1 0 0 0 0 6 50 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 42 78 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 37 73 1 6 0 0 0 30 66 1 1 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 34 69 1 0 0 0 0 38 74 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 M END > <DATABASE_ID> NP0043293 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C(=O)C(OC([H])([H])[H])=C(OC2=C([H])C(OC([H])([H])[H])=C1[H])C1=C([H])C([H])=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])C(OC([H])([H])[H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C29H34O16/c1-38-13-7-14(32)19-17(8-13)42-23(24(40-3)21(19)34)12-4-5-15(16(6-12)39-2)43-27-25(22(35)20(33)18(9-30)44-27)45-28-26(36)29(37,10-31)11-41-28/h4-8,18,20,22,25-28,30-33,35-37H,9-11H2,1-3H3/t18-,20-,22+,25-,26-,27-,28-,29+/m0/s1 > <INCHI_KEY> LKWVXFHHDXFBRZ-TUGIYGIFSA-N > <FORMULA> C29H34O16 > <MOLECULAR_WEIGHT> 638.575 > <EXACT_MASS> 638.184685015 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 63.74738649745357 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-(4-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one > <ALOGPS_LOGP> 0.33 > <JCHEM_LOGP> -0.9836521879999995 > <ALOGPS_LOGS> -2.88 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.807570362963533 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.1559163607027765 > <JCHEM_PKA_STRONGEST_BASIC> -2.981092580489184 > <JCHEM_POLAR_SURFACE_AREA> 232.51999999999995 > <JCHEM_REFRACTIVITY> 149.3926 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.51e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-(4-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043293 (3,7,3'-tri-O-methylquercetin-4'-O-beta-D-apiofuranosyl-(1-2)-O-beta-D-glu+)RDKit 3D 79 83 0 0 0 0 0 0 0 0999 V2000 2.4033 -9.4678 -4.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 -8.2941 -3.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -7.2772 -3.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 -7.2854 -2.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1184 -6.1719 -2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 -6.2560 -1.7205 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 -5.0438 -1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8401 -3.8552 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 -3.8555 -0.7964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 -2.7003 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -1.5377 -0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 -1.0178 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 -2.8490 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6269 -1.7861 -1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 -1.3652 -2.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 -0.3721 -2.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 0.2144 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 1.1631 -1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 2.4625 -0.7875 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8646 3.3463 -1.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 3.5850 -2.4569 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4004 2.6968 -3.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2956 2.8267 -4.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3124 3.4276 -1.4361 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4509 4.2033 -1.8237 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8136 3.8858 -0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9227 3.8200 0.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 3.0081 0.4097 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7705 3.8079 1.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 3.7371 2.6249 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3371 4.3806 2.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 5.1686 4.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7653 4.8099 4.6936 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8594 3.6228 5.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 5.9196 5.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 7.1310 4.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 4.4744 3.4200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1318 3.6521 3.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 -0.2165 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0286 0.3862 1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 -0.1383 2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -1.2126 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 -3.9727 -2.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 -5.0365 -2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -6.1482 -2.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 -10.1763 -4.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 -9.2487 -4.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 -9.9415 -3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -8.1381 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6568 -5.4200 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -1.1433 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 -1.4743 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 0.0545 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -1.8062 -3.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5901 -0.0532 -3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 2.4292 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 4.6221 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 2.9757 -4.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4719 1.6404 -3.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 2.9175 -4.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 2.3883 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9953 4.2683 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5246 4.9436 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 4.1190 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 2.1619 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 2.6862 2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 4.9370 4.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 6.2182 3.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 3.2098 5.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 5.6149 5.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 6.1132 6.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 7.7781 5.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 5.3720 2.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 3.4610 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 0.4034 3.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 0.0289 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.1989 2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 -1.5661 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -6.1398 -3.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 22 23 1 0 5 6 1 0 19 28 1 0 3 2 1 0 28 26 1 0 2 1 1 0 3 4 2 0 13 14 1 0 26 24 1 0 14 15 2 0 4 5 1 0 15 16 1 0 5 7 2 0 16 17 2 0 24 21 1 0 17 39 1 0 44 45 2 0 39 42 2 0 42 14 1 0 45 3 1 0 39 40 1 0 44 7 1 0 40 41 1 0 17 18 1 0 21 20 1 0 28 29 1 0 20 19 1 0 24 25 1 0 26 27 1 0 33 37 1 0 37 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 44 43 1 0 33 35 1 0 7 8 1 0 35 36 1 0 8 10 1 0 33 34 1 1 10 13 2 0 37 38 1 0 13 43 1 0 10 11 1 0 11 12 1 0 21 22 1 0 19 18 1 0 30 29 1 0 19 56 1 1 24 61 1 1 25 62 1 0 26 63 1 6 27 64 1 0 28 65 1 1 22 58 1 0 22 59 1 0 21 57 1 6 23 60 1 0 4 49 1 0 45 79 1 0 6 50 1 0 1 46 1 0 1 47 1 0 1 48 1 0 15 54 1 0 16 55 1 0 42 78 1 0 41 75 1 0 41 76 1 0 41 77 1 0 37 73 1 6 30 66 1 1 32 67 1 0 32 68 1 0 35 70 1 0 35 71 1 0 36 72 1 0 34 69 1 0 38 74 1 0 12 51 1 0 12 52 1 0 12 53 1 0 M END PDB for NP0043293 (3,7,3'-tri-O-methylquercetin-4'-O-beta-D-apiofuranosyl-(1-2)-O-beta-D-glu+)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 2.403 -9.468 -4.144 0.00 0.00 C+0 HETATM 2 O UNK 0 1.641 -8.294 -3.886 0.00 0.00 O+0 HETATM 3 C UNK 0 2.275 -7.277 -3.228 0.00 0.00 C+0 HETATM 4 C UNK 0 3.599 -7.285 -2.787 0.00 0.00 C+0 HETATM 5 C UNK 0 4.118 -6.172 -2.125 0.00 0.00 C+0 HETATM 6 O UNK 0 5.425 -6.256 -1.720 0.00 0.00 O+0 HETATM 7 C UNK 0 3.323 -5.044 -1.899 0.00 0.00 C+0 HETATM 8 C UNK 0 3.840 -3.855 -1.209 0.00 0.00 C+0 HETATM 9 O UNK 0 4.997 -3.856 -0.796 0.00 0.00 O+0 HETATM 10 C UNK 0 2.909 -2.700 -1.045 0.00 0.00 C+0 HETATM 11 O UNK 0 3.320 -1.538 -0.408 0.00 0.00 O+0 HETATM 12 C UNK 0 4.554 -1.018 -0.897 0.00 0.00 C+0 HETATM 13 C UNK 0 1.647 -2.849 -1.496 0.00 0.00 C+0 HETATM 14 C UNK 0 0.627 -1.786 -1.371 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.077 -1.365 -2.508 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.050 -0.372 -2.408 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.321 0.214 -1.172 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.312 1.163 -1.154 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.821 2.462 -0.788 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.865 3.346 -1.919 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.181 3.585 -2.457 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.400 2.697 -3.689 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.296 2.827 -4.588 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.312 3.428 -1.436 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.451 4.203 -1.824 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.814 3.886 -0.069 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.923 3.820 0.847 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.644 3.008 0.410 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.771 3.808 1.240 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.093 3.737 2.625 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.337 4.381 2.926 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.139 5.169 4.126 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.765 4.810 4.694 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.859 3.623 5.506 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.134 5.920 5.533 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.005 7.131 4.801 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.011 4.474 3.420 0.00 0.00 C+0 HETATM 38 O UNK 0 0.132 3.652 3.687 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.659 -0.217 -0.011 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.029 0.386 1.164 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.477 -0.138 2.366 0.00 0.00 C+0 HETATM 42 C UNK 0 0.318 -1.213 -0.124 0.00 0.00 C+0 HETATM 43 O UNK 0 1.166 -3.973 -2.148 0.00 0.00 O+0 HETATM 44 C UNK 0 2.006 -5.037 -2.336 0.00 0.00 C+0 HETATM 45 C UNK 0 1.482 -6.148 -2.998 0.00 0.00 C+0 HETATM 46 H UNK 0 1.757 -10.176 -4.671 0.00 0.00 H+0 HETATM 47 H UNK 0 3.257 -9.249 -4.793 0.00 0.00 H+0 HETATM 48 H UNK 0 2.726 -9.941 -3.211 0.00 0.00 H+0 HETATM 49 H UNK 0 4.253 -8.138 -2.941 0.00 0.00 H+0 HETATM 50 H UNK 0 5.657 -5.420 -1.256 0.00 0.00 H+0 HETATM 51 H UNK 0 4.654 -1.143 -1.981 0.00 0.00 H+0 HETATM 52 H UNK 0 5.398 -1.474 -0.372 0.00 0.00 H+0 HETATM 53 H UNK 0 4.572 0.055 -0.680 0.00 0.00 H+0 HETATM 54 H UNK 0 0.129 -1.806 -3.481 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.590 -0.053 -3.296 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.762 2.429 -0.500 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.153 4.622 -2.815 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.314 2.976 -4.222 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.472 1.640 -3.417 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.506 2.918 -4.019 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.657 2.388 -1.373 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.995 4.268 -1.011 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.525 4.944 -0.111 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.569 4.119 1.714 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.022 2.162 0.998 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.146 2.686 2.936 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.953 4.937 4.820 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.214 6.218 3.825 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.972 3.210 5.459 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.141 5.615 5.883 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.744 6.113 6.423 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.581 7.778 5.393 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.678 5.372 2.886 0.00 0.00 H+0 HETATM 74 H UNK 0 0.524 3.461 2.812 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.926 0.403 3.204 0.00 0.00 H+0 HETATM 76 H UNK 0 0.605 0.029 2.406 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.721 -1.199 2.486 0.00 0.00 H+0 HETATM 78 H UNK 0 0.857 -1.566 0.749 0.00 0.00 H+0 HETATM 79 H UNK 0 0.449 -6.140 -3.339 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 3 1 CONECT 3 2 4 45 CONECT 4 3 5 49 CONECT 5 6 4 7 CONECT 6 5 50 CONECT 7 5 44 8 CONECT 8 9 7 10 CONECT 9 8 CONECT 10 8 13 11 CONECT 11 10 12 CONECT 12 11 51 52 53 CONECT 13 14 10 43 CONECT 14 13 15 42 CONECT 15 14 16 54 CONECT 16 15 17 55 CONECT 17 16 39 18 CONECT 18 17 19 CONECT 19 28 20 18 56 CONECT 20 21 19 CONECT 21 24 20 22 57 CONECT 22 23 21 58 59 CONECT 23 22 60 CONECT 24 26 21 25 61 CONECT 25 24 62 CONECT 26 28 24 27 63 CONECT 27 26 64 CONECT 28 19 26 29 65 CONECT 29 28 30 CONECT 30 37 31 29 66 CONECT 31 30 32 CONECT 32 31 33 67 68 CONECT 33 37 32 35 34 CONECT 34 33 69 CONECT 35 33 36 70 71 CONECT 36 35 72 CONECT 37 33 30 38 73 CONECT 38 37 74 CONECT 39 17 42 40 CONECT 40 39 41 CONECT 41 40 75 76 77 CONECT 42 39 14 78 CONECT 43 44 13 CONECT 44 45 7 43 CONECT 45 44 3 79 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 4 CONECT 50 6 CONECT 51 12 CONECT 52 12 CONECT 53 12 CONECT 54 15 CONECT 55 16 CONECT 56 19 CONECT 57 21 CONECT 58 22 CONECT 59 22 CONECT 60 23 CONECT 61 24 CONECT 62 25 CONECT 63 26 CONECT 64 27 CONECT 65 28 CONECT 66 30 CONECT 67 32 CONECT 68 32 CONECT 69 34 CONECT 70 35 CONECT 71 35 CONECT 72 36 CONECT 73 37 CONECT 74 38 CONECT 75 41 CONECT 76 41 CONECT 77 41 CONECT 78 42 CONECT 79 45 MASTER 0 0 0 0 0 0 0 0 79 0 166 0 END 3D PDB for NP0043293 (3,7,3'-tri-O-methylquercetin-4'-O-beta-D-apiofuranosyl-(1-2)-O-beta-D-glu+)SMILES for NP0043293 (3,7,3'-tri-O-methylquercetin-4'-O-beta-D-apiofuranosyl-(1-2)-O-beta-D-glu+)[H]OC1=C2C(=O)C(OC([H])([H])[H])=C(OC2=C([H])C(OC([H])([H])[H])=C1[H])C1=C([H])C([H])=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])C(OC([H])([H])[H])=C1[H] INCHI for NP0043293 (3,7,3'-tri-O-methylquercetin-4'-O-beta-D-apiofuranosyl-(1-2)-O-beta-D-glu+)InChI=1S/C29H34O16/c1-38-13-7-14(32)19-17(8-13)42-23(24(40-3)21(19)34)12-4-5-15(16(6-12)39-2)43-27-25(22(35)20(33)18(9-30)44-27)45-28-26(36)29(37,10-31)11-41-28/h4-8,18,20,22,25-28,30-33,35-37H,9-11H2,1-3H3/t18-,20-,22+,25-,26-,27-,28-,29+/m0/s1 Structure for NP0043293 (3,7,3'-tri-O-methylquercetin-4'-O-beta-D-apiofuranosyl-(1-2)-O-beta-D-glu+)3D Structure for NP0043293 (3,7,3'-tri-O-methylquercetin-4'-O-beta-D-apiofuranosyl-(1-2)-O-beta-D-glu+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H34O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 638.5750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 638.18469 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-(4-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-(4-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C2C(=O)C(OC([H])([H])[H])=C(OC2=C([H])C(OC([H])([H])[H])=C1[H])C1=C([H])C([H])=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])C(OC([H])([H])[H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H34O16/c1-38-13-7-14(32)19-17(8-13)42-23(24(40-3)21(19)34)12-4-5-15(16(6-12)39-2)43-27-25(22(35)20(33)18(9-30)44-27)45-28-26(36)29(37,10-31)11-41-28/h4-8,18,20,22,25-28,30-33,35-37H,9-11H2,1-3H3/t18-,20-,22+,25-,26-,27-,28-,29+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LKWVXFHHDXFBRZ-TUGIYGIFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
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