Showing NP-Card for 4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+ (NP0043053)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:33:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043053 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+ is found in Sophora flavescens. It was first documented in 2013 (Shen, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043053 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+)Mrv1652306212102333D 71 75 0 0 0 0 999 V2000 -4.9231 -4.2683 4.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0729 -3.5251 5.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 -2.2438 5.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 -1.5519 4.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 -0.2356 4.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1245 0.4887 3.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 1.7460 3.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 2.5330 2.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 2.0021 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 2.8161 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 2.3404 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 3.2392 -1.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 2.7741 -2.8388 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4499 2.5243 -2.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 2.0303 -3.5610 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6238 1.6470 -3.0229 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4621 0.5658 -2.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7147 0.1788 -1.5144 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4466 -0.5786 -2.4918 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3492 -1.9730 -2.1502 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2922 -2.0960 -1.0581 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9734 -2.1885 -1.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4913 -3.3369 -0.1927 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5586 -3.3217 0.8895 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4323 -0.7615 -0.3298 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5237 -0.7662 0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3308 3.1023 -4.6532 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0533 2.6241 -5.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 3.5044 -5.0930 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0131 4.5978 -6.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 3.8967 -3.8945 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2783 4.1512 -4.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 1.0434 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 0.2265 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 0.7100 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -0.1344 2.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 -1.2888 2.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 0.3731 5.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1062 -0.3072 7.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 -1.6017 6.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 -2.2491 8.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2807 -5.2850 4.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5372 -3.8435 3.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 -4.3352 4.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 -2.0196 3.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 2.2993 3.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 3.8275 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 1.8697 -3.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 1.1178 -3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 2.4997 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 1.3267 -3.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 1.0534 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -2.5305 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 -2.2878 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -1.3766 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 -4.2518 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 -3.3905 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 -3.2690 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -0.4638 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2218 -1.2778 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 3.9871 -4.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 3.2991 -6.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 2.6853 -5.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 4.9054 -6.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 4.8391 -3.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8149 4.3211 -3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.6384 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 -0.7809 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 1.3804 6.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 0.1639 8.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3168 -3.1333 7.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 33 1 0 0 0 0 20 21 1 0 0 0 0 33 34 2 0 0 0 0 21 22 1 6 0 0 0 34 35 1 0 0 0 0 25 26 1 0 0 0 0 35 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 21 23 1 0 0 0 0 35 36 1 0 0 0 0 21 25 1 0 0 0 0 36 6 1 0 0 0 0 6 5 1 0 0 0 0 11 12 1 0 0 0 0 9 8 1 0 0 0 0 23 24 1 0 0 0 0 36 37 2 0 0 0 0 25 18 1 0 0 0 0 18 17 1 0 0 0 0 38 5 2 0 0 0 0 13 31 1 0 0 0 0 5 4 1 0 0 0 0 4 3 2 0 0 0 0 31 29 1 0 0 0 0 40 39 2 0 0 0 0 39 38 1 0 0 0 0 40 3 1 0 0 0 0 29 27 1 0 0 0 0 27 15 1 0 0 0 0 15 14 1 0 0 0 0 6 7 2 0 0 0 0 14 13 1 0 0 0 0 7 8 1 0 0 0 0 3 2 1 0 0 0 0 27 28 1 0 0 0 0 2 1 1 0 0 0 0 29 30 1 0 0 0 0 40 41 1 0 0 0 0 15 16 1 0 0 0 0 13 12 1 0 0 0 0 25 59 1 1 0 0 0 18 52 1 1 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 22 55 1 0 0 0 0 26 60 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 13 48 1 6 0 0 0 27 61 1 1 0 0 0 28 62 1 0 0 0 0 29 63 1 6 0 0 0 30 64 1 0 0 0 0 31 65 1 1 0 0 0 32 66 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 15 49 1 6 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 10 47 1 0 0 0 0 38 69 1 0 0 0 0 4 45 1 0 0 0 0 39 70 1 0 0 0 0 7 46 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 41 71 1 0 0 0 0 M END 3D MOL for NP0043053 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+)RDKit 3D 71 75 0 0 0 0 0 0 0 0999 V2000 -4.9231 -4.2683 4.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0729 -3.5251 5.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 -2.2438 5.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 -1.5519 4.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 -0.2356 4.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1245 0.4887 3.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 1.7460 3.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 2.5330 2.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 2.0021 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 2.8161 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 2.3404 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 3.2392 -1.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 2.7741 -2.8388 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4499 2.5243 -2.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 2.0303 -3.5610 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6238 1.6470 -3.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 0.5658 -2.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7147 0.1788 -1.5144 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4466 -0.5786 -2.4918 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3492 -1.9730 -2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 -2.0960 -1.0581 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9734 -2.1885 -1.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4913 -3.3369 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 -3.3217 0.8895 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4323 -0.7615 -0.3298 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5237 -0.7662 0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3308 3.1023 -4.6532 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0533 2.6241 -5.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 3.5044 -5.0930 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0131 4.5978 -6.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 3.8967 -3.8945 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2783 4.1512 -4.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 1.0434 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 0.2265 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 0.7100 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -0.1344 2.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 -1.2888 2.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 0.3731 5.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1062 -0.3072 7.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 -1.6017 6.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 -2.2491 8.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2807 -5.2850 4.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5372 -3.8435 3.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 -4.3352 4.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 -2.0196 3.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 2.2993 3.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 3.8275 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 1.8697 -3.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 1.1178 -3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 2.4997 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 1.3267 -3.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 1.0534 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -2.5305 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 -2.2878 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -1.3766 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 -4.2518 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 -3.3905 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 -3.2690 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -0.4638 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2218 -1.2778 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 3.9871 -4.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 3.2991 -6.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 2.6853 -5.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 4.9054 -6.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 4.8391 -3.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8149 4.3211 -3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.6384 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 -0.7809 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 1.3804 6.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 0.1639 8.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3168 -3.1333 7.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 0 16 17 1 0 18 19 1 0 19 20 1 0 11 33 1 0 20 21 1 0 33 34 2 0 21 22 1 6 34 35 1 0 25 26 1 0 35 9 2 0 9 10 1 0 10 11 2 0 21 23 1 0 35 36 1 0 21 25 1 0 36 6 1 0 6 5 1 0 11 12 1 0 9 8 1 0 23 24 1 0 36 37 2 0 25 18 1 0 18 17 1 0 38 5 2 0 13 31 1 0 5 4 1 0 4 3 2 0 31 29 1 0 40 39 2 0 39 38 1 0 40 3 1 0 29 27 1 0 27 15 1 0 15 14 1 0 6 7 2 0 14 13 1 0 7 8 1 0 3 2 1 0 27 28 1 0 2 1 1 0 29 30 1 0 40 41 1 0 15 16 1 0 13 12 1 0 25 59 1 1 18 52 1 1 20 53 1 0 20 54 1 0 22 55 1 0 26 60 1 0 23 56 1 0 23 57 1 0 24 58 1 0 13 48 1 6 27 61 1 1 28 62 1 0 29 63 1 6 30 64 1 0 31 65 1 1 32 66 1 0 16 50 1 0 16 51 1 0 15 49 1 6 33 67 1 0 34 68 1 0 10 47 1 0 38 69 1 0 4 45 1 0 39 70 1 0 7 46 1 0 1 42 1 0 1 43 1 0 1 44 1 0 41 71 1 0 M END 3D SDF for NP0043053 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+)Mrv1652306212102333D 71 75 0 0 0 0 999 V2000 -4.9231 -4.2683 4.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0729 -3.5251 5.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 -2.2438 5.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 -1.5519 4.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 -0.2356 4.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1245 0.4887 3.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 1.7460 3.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 2.5330 2.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 2.0021 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 2.8161 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 2.3404 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 3.2392 -1.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 2.7741 -2.8388 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4499 2.5243 -2.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 2.0303 -3.5610 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6238 1.6470 -3.0229 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4621 0.5658 -2.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7147 0.1788 -1.5144 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4466 -0.5786 -2.4918 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3492 -1.9730 -2.1502 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2922 -2.0960 -1.0581 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9734 -2.1885 -1.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4913 -3.3369 -0.1927 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5586 -3.3217 0.8895 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4323 -0.7615 -0.3298 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5237 -0.7662 0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3308 3.1023 -4.6532 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0533 2.6241 -5.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 3.5044 -5.0930 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0131 4.5978 -6.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 3.8967 -3.8945 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2783 4.1512 -4.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 1.0434 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 0.2265 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 0.7100 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -0.1344 2.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 -1.2888 2.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 0.3731 5.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1062 -0.3072 7.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 -1.6017 6.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 -2.2491 8.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2807 -5.2850 4.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5372 -3.8435 3.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 -4.3352 4.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 -2.0196 3.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 2.2993 3.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 3.8275 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 1.8697 -3.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 1.1178 -3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 2.4997 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 1.3267 -3.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 1.0534 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -2.5305 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 -2.2878 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -1.3766 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 -4.2518 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 -3.3905 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 -3.2690 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -0.4638 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2218 -1.2778 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 3.9871 -4.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 3.2991 -6.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 2.6853 -5.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 4.9054 -6.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 4.8391 -3.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8149 4.3211 -3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.6384 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 -0.7809 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 1.3804 6.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 0.1639 8.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3168 -3.1333 7.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 33 1 0 0 0 0 20 21 1 0 0 0 0 33 34 2 0 0 0 0 21 22 1 6 0 0 0 34 35 1 0 0 0 0 25 26 1 0 0 0 0 35 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 21 23 1 0 0 0 0 35 36 1 0 0 0 0 21 25 1 0 0 0 0 36 6 1 0 0 0 0 6 5 1 0 0 0 0 11 12 1 0 0 0 0 9 8 1 0 0 0 0 23 24 1 0 0 0 0 36 37 2 0 0 0 0 25 18 1 0 0 0 0 18 17 1 0 0 0 0 38 5 2 0 0 0 0 13 31 1 0 0 0 0 5 4 1 0 0 0 0 4 3 2 0 0 0 0 31 29 1 0 0 0 0 40 39 2 0 0 0 0 39 38 1 0 0 0 0 40 3 1 0 0 0 0 29 27 1 0 0 0 0 27 15 1 0 0 0 0 15 14 1 0 0 0 0 6 7 2 0 0 0 0 14 13 1 0 0 0 0 7 8 1 0 0 0 0 3 2 1 0 0 0 0 27 28 1 0 0 0 0 2 1 1 0 0 0 0 29 30 1 0 0 0 0 40 41 1 0 0 0 0 15 16 1 0 0 0 0 13 12 1 0 0 0 0 25 59 1 1 0 0 0 18 52 1 1 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 22 55 1 0 0 0 0 26 60 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 13 48 1 6 0 0 0 27 61 1 1 0 0 0 28 62 1 0 0 0 0 29 63 1 6 0 0 0 30 64 1 0 0 0 0 31 65 1 1 0 0 0 32 66 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 15 49 1 6 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 10 47 1 0 0 0 0 38 69 1 0 0 0 0 4 45 1 0 0 0 0 39 70 1 0 0 0 0 7 46 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 41 71 1 0 0 0 0 M END > <DATABASE_ID> NP0043053 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C1=C([H])OC2=C(C([H])=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C2[H])C1=O > <INCHI_IDENTIFIER> InChI=1S/C27H30O14/c1-36-18-6-12(2-5-16(18)29)15-8-37-17-7-13(3-4-14(17)20(15)30)40-25-23(33)22(32)21(31)19(41-25)9-38-26-24(34)27(35,10-28)11-39-26/h2-8,19,21-26,28-29,31-35H,9-11H2,1H3/t19-,21-,22+,23-,24+,25-,26-,27+/m1/s1 > <INCHI_KEY> QVHNFTQJAYCHKT-BSXBRWAVSA-N > <FORMULA> C27H30O14 > <MOLECULAR_WEIGHT> 578.523 > <EXACT_MASS> 578.163555646 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 71 > <JCHEM_AVERAGE_POLARIZABILITY> 57.556561211854046 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one > <ALOGPS_LOGP> 0.22 > <JCHEM_LOGP> -0.9718007076666664 > <ALOGPS_LOGS> -2.81 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.703544014579396 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.441574243903949 > <JCHEM_PKA_STRONGEST_BASIC> -3.1423790163389214 > <JCHEM_POLAR_SURFACE_AREA> 214.05999999999997 > <JCHEM_REFRACTIVITY> 134.9798 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.94e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043053 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+)RDKit 3D 71 75 0 0 0 0 0 0 0 0999 V2000 -4.9231 -4.2683 4.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0729 -3.5251 5.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 -2.2438 5.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 -1.5519 4.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 -0.2356 4.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1245 0.4887 3.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 1.7460 3.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 2.5330 2.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 2.0021 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 2.8161 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 2.3404 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 3.2392 -1.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 2.7741 -2.8388 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4499 2.5243 -2.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 2.0303 -3.5610 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6238 1.6470 -3.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 0.5658 -2.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7147 0.1788 -1.5144 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4466 -0.5786 -2.4918 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3492 -1.9730 -2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 -2.0960 -1.0581 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9734 -2.1885 -1.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4913 -3.3369 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 -3.3217 0.8895 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4323 -0.7615 -0.3298 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5237 -0.7662 0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3308 3.1023 -4.6532 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0533 2.6241 -5.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 3.5044 -5.0930 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0131 4.5978 -6.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 3.8967 -3.8945 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2783 4.1512 -4.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 1.0434 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 0.2265 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 0.7100 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -0.1344 2.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 -1.2888 2.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 0.3731 5.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1062 -0.3072 7.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 -1.6017 6.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 -2.2491 8.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2807 -5.2850 4.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5372 -3.8435 3.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 -4.3352 4.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 -2.0196 3.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 2.2993 3.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 3.8275 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 1.8697 -3.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 1.1178 -3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 2.4997 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 1.3267 -3.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 1.0534 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -2.5305 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 -2.2878 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -1.3766 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 -4.2518 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 -3.3905 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 -3.2690 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -0.4638 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2218 -1.2778 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 3.9871 -4.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 3.2991 -6.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 2.6853 -5.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 4.9054 -6.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 4.8391 -3.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8149 4.3211 -3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.6384 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 -0.7809 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 1.3804 6.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 0.1639 8.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3168 -3.1333 7.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 0 16 17 1 0 18 19 1 0 19 20 1 0 11 33 1 0 20 21 1 0 33 34 2 0 21 22 1 6 34 35 1 0 25 26 1 0 35 9 2 0 9 10 1 0 10 11 2 0 21 23 1 0 35 36 1 0 21 25 1 0 36 6 1 0 6 5 1 0 11 12 1 0 9 8 1 0 23 24 1 0 36 37 2 0 25 18 1 0 18 17 1 0 38 5 2 0 13 31 1 0 5 4 1 0 4 3 2 0 31 29 1 0 40 39 2 0 39 38 1 0 40 3 1 0 29 27 1 0 27 15 1 0 15 14 1 0 6 7 2 0 14 13 1 0 7 8 1 0 3 2 1 0 27 28 1 0 2 1 1 0 29 30 1 0 40 41 1 0 15 16 1 0 13 12 1 0 25 59 1 1 18 52 1 1 20 53 1 0 20 54 1 0 22 55 1 0 26 60 1 0 23 56 1 0 23 57 1 0 24 58 1 0 13 48 1 6 27 61 1 1 28 62 1 0 29 63 1 6 30 64 1 0 31 65 1 1 32 66 1 0 16 50 1 0 16 51 1 0 15 49 1 6 33 67 1 0 34 68 1 0 10 47 1 0 38 69 1 0 4 45 1 0 39 70 1 0 7 46 1 0 1 42 1 0 1 43 1 0 1 44 1 0 41 71 1 0 M END PDB for NP0043053 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-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 -4.923 -4.268 4.502 0.00 0.00 C+0 HETATM 2 O UNK 0 -5.073 -3.525 5.707 0.00 0.00 O+0 HETATM 3 C UNK 0 -4.583 -2.244 5.697 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.109 -1.552 4.581 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.625 -0.236 4.702 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.124 0.489 3.515 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.523 1.746 3.260 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.147 2.533 2.198 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.266 2.002 1.292 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.875 2.816 0.229 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.982 2.340 -0.738 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.681 3.239 -1.724 0.00 0.00 O+0 HETATM 13 C UNK 0 0.095 2.774 -2.839 0.00 0.00 C+0 HETATM 14 O UNK 0 1.450 2.524 -2.464 0.00 0.00 O+0 HETATM 15 C UNK 0 2.239 2.030 -3.561 0.00 0.00 C+0 HETATM 16 C UNK 0 3.624 1.647 -3.023 0.00 0.00 C+0 HETATM 17 O UNK 0 3.462 0.566 -2.090 0.00 0.00 O+0 HETATM 18 C UNK 0 4.715 0.179 -1.514 0.00 0.00 C+0 HETATM 19 O UNK 0 5.447 -0.579 -2.492 0.00 0.00 O+0 HETATM 20 C UNK 0 5.349 -1.973 -2.150 0.00 0.00 C+0 HETATM 21 C UNK 0 4.292 -2.096 -1.058 0.00 0.00 C+0 HETATM 22 O UNK 0 2.973 -2.188 -1.644 0.00 0.00 O+0 HETATM 23 C UNK 0 4.491 -3.337 -0.193 0.00 0.00 C+0 HETATM 24 O UNK 0 3.559 -3.322 0.890 0.00 0.00 O+0 HETATM 25 C UNK 0 4.432 -0.762 -0.330 0.00 0.00 C+0 HETATM 26 O UNK 0 5.524 -0.766 0.594 0.00 0.00 O+0 HETATM 27 C UNK 0 2.331 3.102 -4.653 0.00 0.00 C+0 HETATM 28 O UNK 0 3.053 2.624 -5.788 0.00 0.00 O+0 HETATM 29 C UNK 0 0.920 3.504 -5.093 0.00 0.00 C+0 HETATM 30 O UNK 0 1.013 4.598 -6.020 0.00 0.00 O+0 HETATM 31 C UNK 0 0.057 3.897 -3.894 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.278 4.151 -4.361 0.00 0.00 O+0 HETATM 33 C UNK 0 -0.475 1.043 -0.621 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.868 0.227 0.445 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.766 0.710 1.400 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.194 -0.134 2.529 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.794 -1.289 2.628 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.622 0.373 5.969 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.106 -0.307 7.087 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.583 -1.602 6.939 0.00 0.00 C+0 HETATM 41 O UNK 0 -5.051 -2.249 8.050 0.00 0.00 O+0 HETATM 42 H UNK 0 -5.281 -5.285 4.691 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.537 -3.844 3.701 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.871 -4.335 4.204 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.104 -2.020 3.601 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.216 2.299 3.883 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.266 3.828 0.153 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.376 1.870 -3.249 0.00 0.00 H+0 HETATM 49 H UNK 0 1.766 1.118 -3.948 0.00 0.00 H+0 HETATM 50 H UNK 0 4.071 2.500 -2.499 0.00 0.00 H+0 HETATM 51 H UNK 0 4.282 1.327 -3.837 0.00 0.00 H+0 HETATM 52 H UNK 0 5.301 1.053 -1.210 0.00 0.00 H+0 HETATM 53 H UNK 0 5.090 -2.531 -3.055 0.00 0.00 H+0 HETATM 54 H UNK 0 6.340 -2.288 -1.807 0.00 0.00 H+0 HETATM 55 H UNK 0 2.848 -1.377 -2.180 0.00 0.00 H+0 HETATM 56 H UNK 0 4.313 -4.252 -0.768 0.00 0.00 H+0 HETATM 57 H UNK 0 5.499 -3.390 0.231 0.00 0.00 H+0 HETATM 58 H UNK 0 2.677 -3.269 0.469 0.00 0.00 H+0 HETATM 59 H UNK 0 3.521 -0.464 0.201 0.00 0.00 H+0 HETATM 60 H UNK 0 5.222 -1.278 1.370 0.00 0.00 H+0 HETATM 61 H UNK 0 2.860 3.987 -4.278 0.00 0.00 H+0 HETATM 62 H UNK 0 2.917 3.299 -6.485 0.00 0.00 H+0 HETATM 63 H UNK 0 0.450 2.685 -5.652 0.00 0.00 H+0 HETATM 64 H UNK 0 0.092 4.905 -6.147 0.00 0.00 H+0 HETATM 65 H UNK 0 0.421 4.839 -3.467 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.815 4.321 -3.562 0.00 0.00 H+0 HETATM 67 H UNK 0 0.242 0.638 -1.329 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.465 -0.781 0.530 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.234 1.380 6.103 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.105 0.164 8.065 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.317 -3.133 7.730 0.00 0.00 H+0 CONECT 1 2 42 43 44 CONECT 2 3 1 CONECT 3 4 40 2 CONECT 4 5 3 45 CONECT 5 6 38 4 CONECT 6 36 5 7 CONECT 7 6 8 46 CONECT 8 9 7 CONECT 9 35 10 8 CONECT 10 9 11 47 CONECT 11 33 10 12 CONECT 12 11 13 CONECT 13 31 14 12 48 CONECT 14 15 13 CONECT 15 27 14 16 49 CONECT 16 17 15 50 51 CONECT 17 16 18 CONECT 18 19 25 17 52 CONECT 19 18 20 CONECT 20 19 21 53 54 CONECT 21 20 22 23 25 CONECT 22 21 55 CONECT 23 21 24 56 57 CONECT 24 23 58 CONECT 25 26 21 18 59 CONECT 26 25 60 CONECT 27 29 15 28 61 CONECT 28 27 62 CONECT 29 31 27 30 63 CONECT 30 29 64 CONECT 31 32 13 29 65 CONECT 32 31 66 CONECT 33 11 34 67 CONECT 34 33 35 68 CONECT 35 34 9 36 CONECT 36 35 6 37 CONECT 37 36 CONECT 38 5 39 69 CONECT 39 40 38 70 CONECT 40 39 3 41 CONECT 41 40 71 CONECT 42 1 CONECT 43 1 CONECT 44 1 CONECT 45 4 CONECT 46 7 CONECT 47 10 CONECT 48 13 CONECT 49 15 CONECT 50 16 CONECT 51 16 CONECT 52 18 CONECT 53 20 CONECT 54 20 CONECT 55 22 CONECT 56 23 CONECT 57 23 CONECT 58 24 CONECT 59 25 CONECT 60 26 CONECT 61 27 CONECT 62 28 CONECT 63 29 CONECT 64 30 CONECT 65 31 CONECT 66 32 CONECT 67 33 CONECT 68 34 CONECT 69 38 CONECT 70 39 CONECT 71 41 MASTER 0 0 0 0 0 0 0 0 71 0 150 0 END 3D PDB for NP0043053 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+)SMILES for NP0043053 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+)[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C1=C([H])OC2=C(C([H])=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C2[H])C1=O INCHI for NP0043053 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+)InChI=1S/C27H30O14/c1-36-18-6-12(2-5-16(18)29)15-8-37-17-7-13(3-4-14(17)20(15)30)40-25-23(33)22(32)21(31)19(41-25)9-38-26-24(34)27(35,10-28)11-39-26/h2-8,19,21-26,28-29,31-35H,9-11H2,1H3/t19-,21-,22+,23-,24+,25-,26-,27+/m1/s1 Structure for NP0043053 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+)3D Structure for NP0043053 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H30O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 578.5230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 578.16356 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C1=C([H])OC2=C(C([H])=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C2[H])C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H30O14/c1-36-18-6-12(2-5-16(18)29)15-8-37-17-7-13(3-4-14(17)20(15)30)40-25-23(33)22(32)21(31)19(41-25)9-38-26-24(34)27(35,10-28)11-39-26/h2-8,19,21-26,28-29,31-35H,9-11H2,1H3/t19-,21-,22+,23-,24+,25-,26-,27+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QVHNFTQJAYCHKT-BSXBRWAVSA-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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