Showing NP-Card for 3',4'-methylenedioxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-gluc+ (NP0043054)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:33:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043054 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3',4'-methylenedioxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-gluc+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3',4'-methylenedioxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-gluc+ is found in Sophora flavescens. It was first documented in 2013 (Shen, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043054 (3',4'-methylenedioxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-gluc+)Mrv1652306212102333D 69 74 0 0 0 0 999 V2000 3.6925 3.6472 -1.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 3.1902 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 3.8338 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 5.0583 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 5.1413 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 6.2889 1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 7.3373 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 7.2724 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 6.1550 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 8.4112 0.2627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 9.2022 1.3042 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7695 8.5237 1.9835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 3.2310 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 2.0866 -1.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 1.4591 -2.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 0.2747 -3.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -0.4256 -3.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -1.5946 -4.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 -2.2517 -4.5210 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0193 -2.7160 -3.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 -3.3663 -3.1391 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5615 -3.7292 -1.6747 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5923 -2.5388 -0.8719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 -2.3311 -0.1696 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3526 -3.1734 0.9936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -2.3496 2.1522 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0826 -0.9965 1.6378 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5078 -1.0561 1.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 0.1363 2.6329 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6761 -0.0524 3.7822 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 -0.8751 0.3255 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0242 -0.4313 0.5455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -4.6156 -4.0303 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5549 -5.2293 -4.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -4.2353 -5.4604 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7518 -5.4325 -6.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 -3.4504 -5.4831 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6907 -3.0337 -6.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 0.0769 -3.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 1.2594 -3.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 1.9485 -2.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 4.3060 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 6.3514 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 6.1474 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 9.4651 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 10.1246 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 3.5898 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -0.0730 -3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -1.5573 -4.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -2.6498 -3.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5537 -4.1859 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 -4.4467 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 -2.5699 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -2.8567 2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3469 -2.2737 2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 -1.7826 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 1.1013 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 0.1901 2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 -0.2494 3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8064 -0.1913 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 -0.5211 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -5.3591 -3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 -5.9100 -4.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 -3.6556 -5.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -5.1452 -7.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -4.1048 -5.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -2.4821 -6.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 -0.4591 -4.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 1.6365 -3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 37 38 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 17 39 2 0 0 0 0 26 27 1 0 0 0 0 39 40 1 0 0 0 0 27 28 1 6 0 0 0 40 41 2 0 0 0 0 31 32 1 0 0 0 0 41 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 27 29 1 0 0 0 0 41 2 1 0 0 0 0 27 31 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 17 18 1 0 0 0 0 15 14 1 0 0 0 0 29 30 1 0 0 0 0 2 1 2 0 0 0 0 31 24 1 0 0 0 0 24 23 1 0 0 0 0 5 4 2 0 0 0 0 19 37 1 0 0 0 0 4 9 1 0 0 0 0 9 8 2 0 0 0 0 37 35 1 0 0 0 0 7 6 2 0 0 0 0 6 5 1 0 0 0 0 35 33 1 0 0 0 0 3 13 2 0 0 0 0 33 21 1 0 0 0 0 13 14 1 0 0 0 0 7 8 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 21 22 1 0 0 0 0 19 18 1 0 0 0 0 31 60 1 6 0 0 0 24 53 1 6 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 28 56 1 0 0 0 0 32 61 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 19 49 1 6 0 0 0 33 62 1 1 0 0 0 34 63 1 0 0 0 0 35 64 1 6 0 0 0 36 65 1 0 0 0 0 37 66 1 1 0 0 0 38 67 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 21 50 1 6 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 16 48 1 0 0 0 0 5 42 1 0 0 0 0 9 44 1 0 0 0 0 6 43 1 0 0 0 0 13 47 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 M END 3D MOL for NP0043054 (3',4'-methylenedioxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-gluc+)RDKit 3D 69 74 0 0 0 0 0 0 0 0999 V2000 3.6925 3.6472 -1.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 3.1902 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 3.8338 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 5.0583 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 5.1413 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 6.2889 1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 7.3373 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 7.2724 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 6.1550 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 8.4112 0.2627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 9.2022 1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 8.5237 1.9835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 3.2310 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 2.0866 -1.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 1.4591 -2.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 0.2747 -3.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -0.4256 -3.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -1.5946 -4.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 -2.2517 -4.5210 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0193 -2.7160 -3.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 -3.3663 -3.1391 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5615 -3.7292 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 -2.5388 -0.8719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 -2.3311 -0.1696 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3526 -3.1734 0.9936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -2.3496 2.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 -0.9965 1.6378 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5078 -1.0561 1.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 0.1363 2.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 -0.0524 3.7822 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 -0.8751 0.3255 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0242 -0.4313 0.5455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -4.6156 -4.0303 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5549 -5.2293 -4.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -4.2353 -5.4604 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7518 -5.4325 -6.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 -3.4504 -5.4831 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6907 -3.0337 -6.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 0.0769 -3.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 1.2594 -3.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 1.9485 -2.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 4.3060 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 6.3514 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 6.1474 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 9.4651 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 10.1246 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 3.5898 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -0.0730 -3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -1.5573 -4.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -2.6498 -3.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5537 -4.1859 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 -4.4467 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 -2.5699 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -2.8567 2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3469 -2.2737 2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 -1.7826 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 1.1013 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 0.1901 2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 -0.2494 3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8064 -0.1913 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 -0.5211 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -5.3591 -3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 -5.9100 -4.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 -3.6556 -5.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -5.1452 -7.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -4.1048 -5.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -2.4821 -6.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 -0.4591 -4.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 1.6365 -3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 37 38 1 0 22 23 1 0 24 25 1 0 25 26 1 0 17 39 2 0 26 27 1 0 39 40 1 0 27 28 1 6 40 41 2 0 31 32 1 0 41 15 1 0 15 16 2 0 16 17 1 0 27 29 1 0 41 2 1 0 27 31 1 0 2 3 1 0 3 4 1 0 17 18 1 0 15 14 1 0 29 30 1 0 2 1 2 0 31 24 1 0 24 23 1 0 5 4 2 0 19 37 1 0 4 9 1 0 9 8 2 0 37 35 1 0 7 6 2 0 6 5 1 0 35 33 1 0 3 13 2 0 33 21 1 0 13 14 1 0 7 8 1 0 21 20 1 0 20 19 1 0 33 34 1 0 35 36 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 21 22 1 0 19 18 1 0 31 60 1 6 24 53 1 6 26 54 1 0 26 55 1 0 28 56 1 0 32 61 1 0 29 57 1 0 29 58 1 0 30 59 1 0 19 49 1 6 33 62 1 1 34 63 1 0 35 64 1 6 36 65 1 0 37 66 1 1 38 67 1 0 22 51 1 0 22 52 1 0 21 50 1 6 39 68 1 0 40 69 1 0 16 48 1 0 5 42 1 0 9 44 1 0 6 43 1 0 13 47 1 0 11 45 1 0 11 46 1 0 M END 3D SDF for NP0043054 (3',4'-methylenedioxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-gluc+)Mrv1652306212102333D 69 74 0 0 0 0 999 V2000 3.6925 3.6472 -1.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 3.1902 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 3.8338 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 5.0583 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 5.1413 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 6.2889 1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 7.3373 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 7.2724 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 6.1550 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 8.4112 0.2627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 9.2022 1.3042 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7695 8.5237 1.9835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 3.2310 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 2.0866 -1.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 1.4591 -2.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 0.2747 -3.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -0.4256 -3.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -1.5946 -4.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 -2.2517 -4.5210 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0193 -2.7160 -3.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 -3.3663 -3.1391 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5615 -3.7292 -1.6747 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5923 -2.5388 -0.8719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 -2.3311 -0.1696 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3526 -3.1734 0.9936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -2.3496 2.1522 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0826 -0.9965 1.6378 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5078 -1.0561 1.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 0.1363 2.6329 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6761 -0.0524 3.7822 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 -0.8751 0.3255 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0242 -0.4313 0.5455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -4.6156 -4.0303 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5549 -5.2293 -4.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -4.2353 -5.4604 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7518 -5.4325 -6.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 -3.4504 -5.4831 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6907 -3.0337 -6.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 0.0769 -3.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 1.2594 -3.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 1.9485 -2.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 4.3060 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 6.3514 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 6.1474 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 9.4651 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 10.1246 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 3.5898 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -0.0730 -3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -1.5573 -4.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -2.6498 -3.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5537 -4.1859 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 -4.4467 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 -2.5699 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -2.8567 2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3469 -2.2737 2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 -1.7826 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 1.1013 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 0.1901 2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 -0.2494 3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8064 -0.1913 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 -0.5211 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -5.3591 -3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 -5.9100 -4.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 -3.6556 -5.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -5.1452 -7.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -4.1048 -5.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -2.4821 -6.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 -0.4591 -4.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 1.6365 -3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 37 38 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 17 39 2 0 0 0 0 26 27 1 0 0 0 0 39 40 1 0 0 0 0 27 28 1 6 0 0 0 40 41 2 0 0 0 0 31 32 1 0 0 0 0 41 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 27 29 1 0 0 0 0 41 2 1 0 0 0 0 27 31 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 17 18 1 0 0 0 0 15 14 1 0 0 0 0 29 30 1 0 0 0 0 2 1 2 0 0 0 0 31 24 1 0 0 0 0 24 23 1 0 0 0 0 5 4 2 0 0 0 0 19 37 1 0 0 0 0 4 9 1 0 0 0 0 9 8 2 0 0 0 0 37 35 1 0 0 0 0 7 6 2 0 0 0 0 6 5 1 0 0 0 0 35 33 1 0 0 0 0 3 13 2 0 0 0 0 33 21 1 0 0 0 0 13 14 1 0 0 0 0 7 8 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 21 22 1 0 0 0 0 19 18 1 0 0 0 0 31 60 1 6 0 0 0 24 53 1 6 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 28 56 1 0 0 0 0 32 61 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 19 49 1 6 0 0 0 33 62 1 1 0 0 0 34 63 1 0 0 0 0 35 64 1 6 0 0 0 36 65 1 0 0 0 0 37 66 1 1 0 0 0 38 67 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 21 50 1 6 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 16 48 1 0 0 0 0 5 42 1 0 0 0 0 9 44 1 0 0 0 0 6 43 1 0 0 0 0 13 47 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 M END > <DATABASE_ID> NP0043054 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]1(O[H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C([H])C([H])=C4C(=O)C(=C([H])OC4=C3[H])C3=C([H])C([H])=C4OC([H])([H])OC4=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C27H28O14/c28-9-27(34)10-37-26(24(27)33)36-8-19-21(30)22(31)23(32)25(41-19)40-13-2-3-14-17(6-13)35-7-15(20(14)29)12-1-4-16-18(5-12)39-11-38-16/h1-7,19,21-26,28,30-34H,8-11H2/t19-,21-,22+,23-,24+,25-,26-,27+/m1/s1 > <INCHI_KEY> SVQBRVBLPQENOT-BSXBRWAVSA-N > <FORMULA> C27H28O14 > <MOLECULAR_WEIGHT> 576.507 > <EXACT_MASS> 576.147905582 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 56.29405222485981 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-(2H-1,3-benzodioxol-5-yl)-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}-4H-chromen-4-one > <ALOGPS_LOGP> 0.15 > <JCHEM_LOGP> -0.8873306526666673 > <ALOGPS_LOGS> -2.70 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.31172454685996 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.701740204336943 > <JCHEM_PKA_STRONGEST_BASIC> -3.1423790163389214 > <JCHEM_POLAR_SURFACE_AREA> 203.06 > <JCHEM_REFRACTIVITY> 132.3026 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.14e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-(2H-1,3-benzodioxol-5-yl)-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}chromen-4-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043054 (3',4'-methylenedioxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-gluc+)RDKit 3D 69 74 0 0 0 0 0 0 0 0999 V2000 3.6925 3.6472 -1.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 3.1902 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 3.8338 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 5.0583 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 5.1413 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 6.2889 1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 7.3373 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 7.2724 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 6.1550 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 8.4112 0.2627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 9.2022 1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 8.5237 1.9835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 3.2310 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 2.0866 -1.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 1.4591 -2.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 0.2747 -3.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -0.4256 -3.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -1.5946 -4.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 -2.2517 -4.5210 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0193 -2.7160 -3.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 -3.3663 -3.1391 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5615 -3.7292 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 -2.5388 -0.8719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 -2.3311 -0.1696 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3526 -3.1734 0.9936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -2.3496 2.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 -0.9965 1.6378 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5078 -1.0561 1.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 0.1363 2.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 -0.0524 3.7822 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 -0.8751 0.3255 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0242 -0.4313 0.5455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -4.6156 -4.0303 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5549 -5.2293 -4.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -4.2353 -5.4604 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7518 -5.4325 -6.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 -3.4504 -5.4831 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6907 -3.0337 -6.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 0.0769 -3.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 1.2594 -3.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 1.9485 -2.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 4.3060 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 6.3514 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 6.1474 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 9.4651 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 10.1246 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 3.5898 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -0.0730 -3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -1.5573 -4.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -2.6498 -3.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5537 -4.1859 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 -4.4467 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 -2.5699 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -2.8567 2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3469 -2.2737 2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 -1.7826 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 1.1013 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 0.1901 2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 -0.2494 3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8064 -0.1913 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 -0.5211 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -5.3591 -3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 -5.9100 -4.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 -3.6556 -5.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -5.1452 -7.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -4.1048 -5.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -2.4821 -6.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 -0.4591 -4.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 1.6365 -3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 37 38 1 0 22 23 1 0 24 25 1 0 25 26 1 0 17 39 2 0 26 27 1 0 39 40 1 0 27 28 1 6 40 41 2 0 31 32 1 0 41 15 1 0 15 16 2 0 16 17 1 0 27 29 1 0 41 2 1 0 27 31 1 0 2 3 1 0 3 4 1 0 17 18 1 0 15 14 1 0 29 30 1 0 2 1 2 0 31 24 1 0 24 23 1 0 5 4 2 0 19 37 1 0 4 9 1 0 9 8 2 0 37 35 1 0 7 6 2 0 6 5 1 0 35 33 1 0 3 13 2 0 33 21 1 0 13 14 1 0 7 8 1 0 21 20 1 0 20 19 1 0 33 34 1 0 35 36 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 21 22 1 0 19 18 1 0 31 60 1 6 24 53 1 6 26 54 1 0 26 55 1 0 28 56 1 0 32 61 1 0 29 57 1 0 29 58 1 0 30 59 1 0 19 49 1 6 33 62 1 1 34 63 1 0 35 64 1 6 36 65 1 0 37 66 1 1 38 67 1 0 22 51 1 0 22 52 1 0 21 50 1 6 39 68 1 0 40 69 1 0 16 48 1 0 5 42 1 0 9 44 1 0 6 43 1 0 13 47 1 0 11 45 1 0 11 46 1 0 M END PDB for NP0043054 (3',4'-methylenedioxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-gluc+)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 O UNK 0 3.692 3.647 -1.657 0.00 0.00 O+0 HETATM 2 C UNK 0 2.557 3.190 -1.715 0.00 0.00 C+0 HETATM 3 C UNK 0 1.388 3.834 -1.051 0.00 0.00 C+0 HETATM 4 C UNK 0 1.516 5.058 -0.239 0.00 0.00 C+0 HETATM 5 C UNK 0 2.504 5.141 0.770 0.00 0.00 C+0 HETATM 6 C UNK 0 2.642 6.289 1.560 0.00 0.00 C+0 HETATM 7 C UNK 0 1.783 7.337 1.320 0.00 0.00 C+0 HETATM 8 C UNK 0 0.822 7.272 0.340 0.00 0.00 C+0 HETATM 9 C UNK 0 0.664 6.155 -0.454 0.00 0.00 C+0 HETATM 10 O UNK 0 0.082 8.411 0.263 0.00 0.00 O+0 HETATM 11 C UNK 0 0.693 9.202 1.304 0.00 0.00 C+0 HETATM 12 O UNK 0 1.770 8.524 1.984 0.00 0.00 O+0 HETATM 13 C UNK 0 0.197 3.231 -1.198 0.00 0.00 C+0 HETATM 14 O UNK 0 -0.066 2.087 -1.911 0.00 0.00 O+0 HETATM 15 C UNK 0 0.989 1.459 -2.522 0.00 0.00 C+0 HETATM 16 C UNK 0 0.709 0.275 -3.211 0.00 0.00 C+0 HETATM 17 C UNK 0 1.738 -0.426 -3.844 0.00 0.00 C+0 HETATM 18 O UNK 0 1.608 -1.595 -4.542 0.00 0.00 O+0 HETATM 19 C UNK 0 0.332 -2.252 -4.521 0.00 0.00 C+0 HETATM 20 O UNK 0 0.019 -2.716 -3.206 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.262 -3.366 -3.139 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.562 -3.729 -1.675 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.592 -2.539 -0.872 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.363 -2.331 -0.170 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.353 -3.173 0.994 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.599 -2.350 2.152 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.083 -0.997 1.638 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.508 -1.056 1.388 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.845 0.136 2.633 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.676 -0.052 3.782 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.318 -0.875 0.326 0.00 0.00 C+0 HETATM 32 O UNK 0 1.024 -0.431 0.546 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.266 -4.616 -4.030 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.555 -5.229 -4.047 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.874 -4.235 -5.460 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.752 -5.433 -6.244 0.00 0.00 O+0 HETATM 37 C UNK 0 0.437 -3.450 -5.483 0.00 0.00 C+0 HETATM 38 O UNK 0 0.691 -3.034 -6.834 0.00 0.00 O+0 HETATM 39 C UNK 0 3.042 0.077 -3.788 0.00 0.00 C+0 HETATM 40 C UNK 0 3.323 1.259 -3.100 0.00 0.00 C+0 HETATM 41 C UNK 0 2.289 1.948 -2.463 0.00 0.00 C+0 HETATM 42 H UNK 0 3.182 4.306 0.943 0.00 0.00 H+0 HETATM 43 H UNK 0 3.402 6.351 2.331 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.098 6.147 -1.226 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.076 9.465 2.040 0.00 0.00 H+0 HETATM 46 H UNK 0 1.085 10.125 0.860 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.721 3.590 -0.746 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.319 -0.073 -3.226 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.435 -1.557 -4.891 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.027 -2.650 -3.467 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.554 -4.186 -1.600 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.831 -4.447 -1.282 0.00 0.00 H+0 HETATM 53 H UNK 0 0.509 -2.570 -0.787 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.338 -2.857 2.780 0.00 0.00 H+0 HETATM 55 H UNK 0 0.347 -2.274 2.699 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.654 -1.783 0.746 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.119 1.101 2.193 0.00 0.00 H+0 HETATM 58 H UNK 0 0.195 0.190 2.969 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.563 -0.249 3.419 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.806 -0.191 -0.376 0.00 0.00 H+0 HETATM 61 H UNK 0 1.505 -0.521 -0.297 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.556 -5.359 -3.647 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.509 -5.910 -4.750 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.678 -3.656 -5.932 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.362 -5.145 -7.095 0.00 0.00 H+0 HETATM 66 H UNK 0 1.269 -4.105 -5.196 0.00 0.00 H+0 HETATM 67 H UNK 0 1.497 -2.482 -6.802 0.00 0.00 H+0 HETATM 68 H UNK 0 3.852 -0.459 -4.280 0.00 0.00 H+0 HETATM 69 H UNK 0 4.343 1.637 -3.060 0.00 0.00 H+0 CONECT 1 2 CONECT 2 41 3 1 CONECT 3 2 4 13 CONECT 4 3 5 9 CONECT 5 4 6 42 CONECT 6 7 5 43 CONECT 7 6 8 12 CONECT 8 9 7 10 CONECT 9 4 8 44 CONECT 10 8 11 CONECT 11 10 12 45 46 CONECT 12 11 7 CONECT 13 3 14 47 CONECT 14 15 13 CONECT 15 41 16 14 CONECT 16 15 17 48 CONECT 17 39 16 18 CONECT 18 17 19 CONECT 19 37 20 18 49 CONECT 20 21 19 CONECT 21 33 20 22 50 CONECT 22 23 21 51 52 CONECT 23 22 24 CONECT 24 25 31 23 53 CONECT 25 24 26 CONECT 26 25 27 54 55 CONECT 27 26 28 29 31 CONECT 28 27 56 CONECT 29 27 30 57 58 CONECT 30 29 59 CONECT 31 32 27 24 60 CONECT 32 31 61 CONECT 33 35 21 34 62 CONECT 34 33 63 CONECT 35 37 33 36 64 CONECT 36 35 65 CONECT 37 38 19 35 66 CONECT 38 37 67 CONECT 39 17 40 68 CONECT 40 39 41 69 CONECT 41 40 15 2 CONECT 42 5 CONECT 43 6 CONECT 44 9 CONECT 45 11 CONECT 46 11 CONECT 47 13 CONECT 48 16 CONECT 49 19 CONECT 50 21 CONECT 51 22 CONECT 52 22 CONECT 53 24 CONECT 54 26 CONECT 55 26 CONECT 56 28 CONECT 57 29 CONECT 58 29 CONECT 59 30 CONECT 60 31 CONECT 61 32 CONECT 62 33 CONECT 63 34 CONECT 64 35 CONECT 65 36 CONECT 66 37 CONECT 67 38 CONECT 68 39 CONECT 69 40 MASTER 0 0 0 0 0 0 0 0 69 0 148 0 END 3D PDB for NP0043054 (3',4'-methylenedioxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-gluc+)SMILES for NP0043054 (3',4'-methylenedioxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-gluc+)[H]OC([H])([H])[C@]1(O[H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C([H])C([H])=C4C(=O)C(=C([H])OC4=C3[H])C3=C([H])C([H])=C4OC([H])([H])OC4=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0043054 (3',4'-methylenedioxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-gluc+)InChI=1S/C27H28O14/c28-9-27(34)10-37-26(24(27)33)36-8-19-21(30)22(31)23(32)25(41-19)40-13-2-3-14-17(6-13)35-7-15(20(14)29)12-1-4-16-18(5-12)39-11-38-16/h1-7,19,21-26,28,30-34H,8-11H2/t19-,21-,22+,23-,24+,25-,26-,27+/m1/s1 Structure for NP0043054 (3',4'-methylenedioxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-gluc+)3D Structure for NP0043054 (3',4'-methylenedioxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-gluc+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H28O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 576.5070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 576.14791 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-(2H-1,3-benzodioxol-5-yl)-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}-4H-chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-(2H-1,3-benzodioxol-5-yl)-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}chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@]1(O[H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C([H])C([H])=C4C(=O)C(=C([H])OC4=C3[H])C3=C([H])C([H])=C4OC([H])([H])OC4=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H28O14/c28-9-27(34)10-37-26(24(27)33)36-8-19-21(30)22(31)23(32)25(41-19)40-13-2-3-14-17(6-13)35-7-15(20(14)29)12-1-4-16-18(5-12)39-11-38-16/h1-7,19,21-26,28,30-34H,8-11H2/t19-,21-,22+,23-,24+,25-,26-,27+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SVQBRVBLPQENOT-BSXBRWAVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Experimental Properties |
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Predicted Properties |
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External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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