Showing NP-Card for 4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-xylopyranosyl-(1-6)-beta-D-glu+ (NP0043052)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:33:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043052 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-xylopyranosyl-(1-6)-beta-D-glu+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-xylopyranosyl-(1-6)-beta-D-glu+ is found in Sophora flavescens. It was first documented in 2013 (Shen, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043052 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-xylopyranosyl-(1-6)-beta-D-glu+)Mrv1652306212102333D 71 75 0 0 0 0 999 V2000 1.8302 -2.1090 0.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -1.0617 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -0.1814 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -0.5867 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -1.7860 1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 -2.1677 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9117 -1.3575 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1874 -1.8012 0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4409 -0.1565 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 0.7419 -0.7922 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6259 0.3608 -0.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1106 0.2137 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 1.0119 2.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 1.5174 2.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 0.7099 2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 1.2366 2.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 0.4739 2.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 1.1113 2.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 0.7378 1.4121 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8794 0.7746 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 0.3149 -0.8710 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2167 0.2154 -2.2554 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1536 -0.7491 -2.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -0.8310 -3.3898 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7414 -2.1085 -3.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -2.3036 -2.4087 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2119 -1.1362 -2.2817 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5735 -1.5761 -2.2198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 -0.1939 -3.4697 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9708 0.9105 -3.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 0.3339 -3.5030 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5677 1.0817 -4.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0570 1.2870 -0.8603 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1014 0.8386 -1.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6034 1.4142 0.5677 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6187 2.4303 0.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 1.7491 1.5691 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0545 1.7285 2.8918 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -0.8495 1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 -1.3768 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -0.5794 1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1573 -2.4375 2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 -3.0996 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6473 -1.0976 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2031 1.7735 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 0.6939 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0636 1.0010 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 1.1348 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 1.7357 2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 2.2562 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7017 -0.2649 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1893 -0.6949 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -0.1142 -3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 1.1895 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 -0.8154 -4.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -2.4672 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 -3.2346 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 -0.5796 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 -2.0345 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 -0.6921 -4.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 0.4835 -3.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 1.0569 -2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 1.6514 -4.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7423 2.2765 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8654 1.4195 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1119 0.4862 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8263 2.5639 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1345 2.7713 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3046 1.8601 3.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 -1.4805 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 -2.3929 1.0615 H 0 0 0 0 0 0 0 0 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 33 34 1 0 0 0 0 2 1 2 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 5 4 2 0 0 0 0 4 12 1 0 0 0 0 12 9 2 0 0 0 0 22 23 1 0 0 0 0 7 6 2 0 0 0 0 6 5 1 0 0 0 0 7 9 1 0 0 0 0 19 37 1 0 0 0 0 17 39 2 0 0 0 0 3 13 2 0 0 0 0 37 35 1 0 0 0 0 13 14 1 0 0 0 0 39 40 1 0 0 0 0 7 8 1 0 0 0 0 35 33 1 0 0 0 0 9 10 1 0 0 0 0 40 41 2 0 0 0 0 10 11 1 0 0 0 0 33 21 1 0 0 0 0 41 15 1 0 0 0 0 21 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 20 19 1 0 0 0 0 41 2 1 0 0 0 0 2 3 1 0 0 0 0 24 31 1 0 0 0 0 31 29 1 0 0 0 0 29 27 1 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 25 24 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 21 22 1 0 0 0 0 19 18 1 0 0 0 0 24 23 1 0 0 0 0 19 51 1 1 0 0 0 33 64 1 6 0 0 0 34 65 1 0 0 0 0 35 66 1 1 0 0 0 36 67 1 0 0 0 0 37 68 1 6 0 0 0 38 69 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 21 52 1 1 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 16 50 1 0 0 0 0 5 42 1 0 0 0 0 12 48 1 0 0 0 0 6 43 1 0 0 0 0 13 49 1 0 0 0 0 8 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 24 55 1 6 0 0 0 27 58 1 1 0 0 0 28 59 1 0 0 0 0 29 60 1 6 0 0 0 30 61 1 0 0 0 0 31 62 1 1 0 0 0 32 63 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END 3D MOL for NP0043052 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-xylopyranosyl-(1-6)-beta-D-glu+)RDKit 3D 71 75 0 0 0 0 0 0 0 0999 V2000 1.8302 -2.1090 0.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -1.0617 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -0.1814 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -0.5867 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -1.7860 1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 -2.1677 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9117 -1.3575 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1874 -1.8012 0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4409 -0.1565 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 0.7419 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6259 0.3608 -0.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1106 0.2137 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 1.0119 2.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 1.5174 2.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 0.7099 2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 1.2366 2.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 0.4739 2.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 1.1113 2.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 0.7378 1.4121 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8794 0.7746 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 0.3149 -0.8710 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2167 0.2154 -2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 -0.7491 -2.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -0.8310 -3.3898 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7414 -2.1085 -3.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -2.3036 -2.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 -1.1362 -2.2817 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5735 -1.5761 -2.2198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 -0.1939 -3.4697 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9708 0.9105 -3.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 0.3339 -3.5030 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5677 1.0817 -4.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0570 1.2870 -0.8603 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1014 0.8386 -1.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6034 1.4142 0.5677 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6187 2.4303 0.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 1.7491 1.5691 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0545 1.7285 2.8918 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -0.8495 1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 -1.3768 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -0.5794 1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1573 -2.4375 2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 -3.0996 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6473 -1.0976 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2031 1.7735 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 0.6939 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0636 1.0010 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 1.1348 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 1.7357 2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 2.2562 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7017 -0.2649 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1893 -0.6949 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -0.1142 -3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 1.1895 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 -0.8154 -4.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -2.4672 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 -3.2346 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 -0.5796 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 -2.0345 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 -0.6921 -4.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 0.4835 -3.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 1.0569 -2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 1.6514 -4.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7423 2.2765 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8654 1.4195 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1119 0.4862 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8263 2.5639 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1345 2.7713 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3046 1.8601 3.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 -1.4805 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 -2.3929 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 17 18 1 0 15 14 1 0 33 34 1 0 2 1 2 0 35 36 1 0 37 38 1 0 5 4 2 0 4 12 1 0 12 9 2 0 22 23 1 0 7 6 2 0 6 5 1 0 7 9 1 0 19 37 1 0 17 39 2 0 3 13 2 0 37 35 1 0 13 14 1 0 39 40 1 0 7 8 1 0 35 33 1 0 9 10 1 0 40 41 2 0 10 11 1 0 33 21 1 0 41 15 1 0 21 20 1 0 15 16 2 0 16 17 1 0 20 19 1 0 41 2 1 0 2 3 1 0 24 31 1 0 31 29 1 0 29 27 1 0 27 26 1 0 26 25 1 0 25 24 1 0 27 28 1 0 29 30 1 0 31 32 1 0 21 22 1 0 19 18 1 0 24 23 1 0 19 51 1 1 33 64 1 6 34 65 1 0 35 66 1 1 36 67 1 0 37 68 1 6 38 69 1 0 22 53 1 0 22 54 1 0 21 52 1 1 39 70 1 0 40 71 1 0 16 50 1 0 5 42 1 0 12 48 1 0 6 43 1 0 13 49 1 0 8 44 1 0 10 45 1 0 10 46 1 0 11 47 1 0 24 55 1 6 27 58 1 1 28 59 1 0 29 60 1 6 30 61 1 0 31 62 1 1 32 63 1 0 26 56 1 0 26 57 1 0 M END 3D SDF for NP0043052 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-xylopyranosyl-(1-6)-beta-D-glu+)Mrv1652306212102333D 71 75 0 0 0 0 999 V2000 1.8302 -2.1090 0.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -1.0617 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -0.1814 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -0.5867 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -1.7860 1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 -2.1677 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9117 -1.3575 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1874 -1.8012 0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4409 -0.1565 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 0.7419 -0.7922 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6259 0.3608 -0.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1106 0.2137 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 1.0119 2.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 1.5174 2.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 0.7099 2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 1.2366 2.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 0.4739 2.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 1.1113 2.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 0.7378 1.4121 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8794 0.7746 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 0.3149 -0.8710 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2167 0.2154 -2.2554 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1536 -0.7491 -2.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -0.8310 -3.3898 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7414 -2.1085 -3.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -2.3036 -2.4087 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2119 -1.1362 -2.2817 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5735 -1.5761 -2.2198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 -0.1939 -3.4697 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9708 0.9105 -3.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 0.3339 -3.5030 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5677 1.0817 -4.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0570 1.2870 -0.8603 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1014 0.8386 -1.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6034 1.4142 0.5677 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6187 2.4303 0.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 1.7491 1.5691 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0545 1.7285 2.8918 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -0.8495 1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 -1.3768 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -0.5794 1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1573 -2.4375 2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 -3.0996 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6473 -1.0976 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2031 1.7735 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 0.6939 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0636 1.0010 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 1.1348 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 1.7357 2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 2.2562 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7017 -0.2649 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1893 -0.6949 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -0.1142 -3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 1.1895 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 -0.8154 -4.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -2.4672 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 -3.2346 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 -0.5796 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 -2.0345 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 -0.6921 -4.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 0.4835 -3.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 1.0569 -2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 1.6514 -4.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7423 2.2765 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8654 1.4195 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1119 0.4862 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8263 2.5639 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1345 2.7713 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3046 1.8601 3.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 -1.4805 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 -2.3929 1.0615 H 0 0 0 0 0 0 0 0 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 33 34 1 0 0 0 0 2 1 2 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 5 4 2 0 0 0 0 4 12 1 0 0 0 0 12 9 2 0 0 0 0 22 23 1 0 0 0 0 7 6 2 0 0 0 0 6 5 1 0 0 0 0 7 9 1 0 0 0 0 19 37 1 0 0 0 0 17 39 2 0 0 0 0 3 13 2 0 0 0 0 37 35 1 0 0 0 0 13 14 1 0 0 0 0 39 40 1 0 0 0 0 7 8 1 0 0 0 0 35 33 1 0 0 0 0 9 10 1 0 0 0 0 40 41 2 0 0 0 0 10 11 1 0 0 0 0 33 21 1 0 0 0 0 41 15 1 0 0 0 0 21 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 20 19 1 0 0 0 0 41 2 1 0 0 0 0 2 3 1 0 0 0 0 24 31 1 0 0 0 0 31 29 1 0 0 0 0 29 27 1 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 25 24 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 21 22 1 0 0 0 0 19 18 1 0 0 0 0 24 23 1 0 0 0 0 19 51 1 1 0 0 0 33 64 1 6 0 0 0 34 65 1 0 0 0 0 35 66 1 1 0 0 0 36 67 1 0 0 0 0 37 68 1 6 0 0 0 38 69 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 21 52 1 1 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 16 50 1 0 0 0 0 5 42 1 0 0 0 0 12 48 1 0 0 0 0 6 43 1 0 0 0 0 13 49 1 0 0 0 0 8 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 24 55 1 6 0 0 0 27 58 1 1 0 0 0 28 59 1 0 0 0 0 29 60 1 6 0 0 0 30 61 1 0 0 0 0 31 62 1 1 0 0 0 32 63 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > <DATABASE_ID> NP0043052 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1C([H])([H])O[H])C1=C([H])OC2=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C([H])C([H])=C2C1=O > <INCHI_IDENTIFIER> InChI=1S/C27H30O14/c28-7-12-5-11(1-4-16(12)29)15-8-37-18-6-13(2-3-14(18)20(15)31)40-27-25(36)23(34)22(33)19(41-27)10-39-26-24(35)21(32)17(30)9-38-26/h1-6,8,17,19,21-30,32-36H,7,9-10H2/t17-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1 > <INCHI_KEY> CIDMPRVSLLSSOV-CNJCLPMASA-N > <FORMULA> C27H30O14 > <MOLECULAR_WEIGHT> 578.523 > <EXACT_MASS> 578.163555646 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 71 > <JCHEM_AVERAGE_POLARIZABILITY> 56.59543231429562 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one > <ALOGPS_LOGP> -0.39 > <JCHEM_LOGP> -1.4454808529999996 > <ALOGPS_LOGS> -2.65 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.923080087151165 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.357916827204884 > <JCHEM_PKA_STRONGEST_BASIC> -2.9739900006160935 > <JCHEM_POLAR_SURFACE_AREA> 225.05999999999997 > <JCHEM_REFRACTIVITY> 135.11310000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.30e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043052 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-xylopyranosyl-(1-6)-beta-D-glu+)RDKit 3D 71 75 0 0 0 0 0 0 0 0999 V2000 1.8302 -2.1090 0.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -1.0617 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -0.1814 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -0.5867 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -1.7860 1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 -2.1677 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9117 -1.3575 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1874 -1.8012 0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4409 -0.1565 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 0.7419 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6259 0.3608 -0.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1106 0.2137 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 1.0119 2.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 1.5174 2.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 0.7099 2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 1.2366 2.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 0.4739 2.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 1.1113 2.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 0.7378 1.4121 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8794 0.7746 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 0.3149 -0.8710 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2167 0.2154 -2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 -0.7491 -2.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -0.8310 -3.3898 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7414 -2.1085 -3.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -2.3036 -2.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 -1.1362 -2.2817 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5735 -1.5761 -2.2198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 -0.1939 -3.4697 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9708 0.9105 -3.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 0.3339 -3.5030 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5677 1.0817 -4.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0570 1.2870 -0.8603 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1014 0.8386 -1.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6034 1.4142 0.5677 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6187 2.4303 0.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 1.7491 1.5691 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0545 1.7285 2.8918 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -0.8495 1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 -1.3768 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -0.5794 1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1573 -2.4375 2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 -3.0996 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6473 -1.0976 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2031 1.7735 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 0.6939 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0636 1.0010 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 1.1348 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 1.7357 2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 2.2562 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7017 -0.2649 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1893 -0.6949 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -0.1142 -3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 1.1895 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 -0.8154 -4.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -2.4672 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 -3.2346 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 -0.5796 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 -2.0345 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 -0.6921 -4.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 0.4835 -3.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 1.0569 -2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 1.6514 -4.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7423 2.2765 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8654 1.4195 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1119 0.4862 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8263 2.5639 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1345 2.7713 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3046 1.8601 3.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 -1.4805 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 -2.3929 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 17 18 1 0 15 14 1 0 33 34 1 0 2 1 2 0 35 36 1 0 37 38 1 0 5 4 2 0 4 12 1 0 12 9 2 0 22 23 1 0 7 6 2 0 6 5 1 0 7 9 1 0 19 37 1 0 17 39 2 0 3 13 2 0 37 35 1 0 13 14 1 0 39 40 1 0 7 8 1 0 35 33 1 0 9 10 1 0 40 41 2 0 10 11 1 0 33 21 1 0 41 15 1 0 21 20 1 0 15 16 2 0 16 17 1 0 20 19 1 0 41 2 1 0 2 3 1 0 24 31 1 0 31 29 1 0 29 27 1 0 27 26 1 0 26 25 1 0 25 24 1 0 27 28 1 0 29 30 1 0 31 32 1 0 21 22 1 0 19 18 1 0 24 23 1 0 19 51 1 1 33 64 1 6 34 65 1 0 35 66 1 1 36 67 1 0 37 68 1 6 38 69 1 0 22 53 1 0 22 54 1 0 21 52 1 1 39 70 1 0 40 71 1 0 16 50 1 0 5 42 1 0 12 48 1 0 6 43 1 0 13 49 1 0 8 44 1 0 10 45 1 0 10 46 1 0 11 47 1 0 24 55 1 6 27 58 1 1 28 59 1 0 29 60 1 6 30 61 1 0 31 62 1 1 32 63 1 0 26 56 1 0 26 57 1 0 M END PDB for NP0043052 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-xylopyranosyl-(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 O UNK 0 1.830 -2.109 0.542 0.00 0.00 O+0 HETATM 2 C UNK 0 1.731 -1.062 1.174 0.00 0.00 C+0 HETATM 3 C UNK 0 2.891 -0.181 1.476 0.00 0.00 C+0 HETATM 4 C UNK 0 4.276 -0.587 1.187 0.00 0.00 C+0 HETATM 5 C UNK 0 4.781 -1.786 1.701 0.00 0.00 C+0 HETATM 6 C UNK 0 6.096 -2.168 1.435 0.00 0.00 C+0 HETATM 7 C UNK 0 6.912 -1.357 0.650 0.00 0.00 C+0 HETATM 8 O UNK 0 8.187 -1.801 0.444 0.00 0.00 O+0 HETATM 9 C UNK 0 6.441 -0.157 0.108 0.00 0.00 C+0 HETATM 10 C UNK 0 7.251 0.742 -0.792 0.00 0.00 C+0 HETATM 11 O UNK 0 8.626 0.361 -0.836 0.00 0.00 O+0 HETATM 12 C UNK 0 5.111 0.214 0.387 0.00 0.00 C+0 HETATM 13 C UNK 0 2.623 1.012 2.030 0.00 0.00 C+0 HETATM 14 O UNK 0 1.381 1.517 2.337 0.00 0.00 O+0 HETATM 15 C UNK 0 0.295 0.710 2.119 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.966 1.237 2.399 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.110 0.474 2.150 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.309 1.111 2.345 0.00 0.00 O+0 HETATM 19 C UNK 0 -4.344 0.738 1.412 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.879 0.775 0.061 0.00 0.00 O+0 HETATM 21 C UNK 0 -4.872 0.315 -0.871 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.217 0.215 -2.255 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.154 -0.749 -2.180 0.00 0.00 O+0 HETATM 24 C UNK 0 -2.395 -0.831 -3.390 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.741 -2.108 -3.444 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.772 -2.304 -2.409 0.00 0.00 C+0 HETATM 27 C UNK 0 0.212 -1.136 -2.282 0.00 0.00 C+0 HETATM 28 O UNK 0 1.573 -1.576 -2.220 0.00 0.00 O+0 HETATM 29 C UNK 0 0.056 -0.194 -3.470 0.00 0.00 C+0 HETATM 30 O UNK 0 0.971 0.911 -3.347 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.377 0.334 -3.503 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.568 1.082 -4.717 0.00 0.00 O+0 HETATM 33 C UNK 0 -6.057 1.287 -0.860 0.00 0.00 C+0 HETATM 34 O UNK 0 -7.101 0.839 -1.724 0.00 0.00 O+0 HETATM 35 C UNK 0 -6.603 1.414 0.568 0.00 0.00 C+0 HETATM 36 O UNK 0 -7.619 2.430 0.591 0.00 0.00 O+0 HETATM 37 C UNK 0 -5.494 1.749 1.569 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.054 1.728 2.892 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.985 -0.850 1.716 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.724 -1.377 1.439 0.00 0.00 C+0 HETATM 41 C UNK 0 0.410 -0.579 1.609 0.00 0.00 C+0 HETATM 42 H UNK 0 4.157 -2.438 2.309 0.00 0.00 H+0 HETATM 43 H UNK 0 6.485 -3.100 1.835 0.00 0.00 H+0 HETATM 44 H UNK 0 8.647 -1.098 -0.066 0.00 0.00 H+0 HETATM 45 H UNK 0 7.203 1.774 -0.428 0.00 0.00 H+0 HETATM 46 H UNK 0 6.853 0.694 -1.811 0.00 0.00 H+0 HETATM 47 H UNK 0 9.064 1.001 -1.426 0.00 0.00 H+0 HETATM 48 H UNK 0 4.718 1.135 -0.041 0.00 0.00 H+0 HETATM 49 H UNK 0 3.382 1.736 2.303 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.061 2.256 2.762 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.702 -0.265 1.683 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.189 -0.695 -0.577 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.943 -0.114 -3.006 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.808 1.190 -2.545 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.085 -0.815 -4.241 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.296 -2.467 -1.461 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.241 -3.235 -2.634 0.00 0.00 H+0 HETATM 58 H UNK 0 0.025 -0.580 -1.358 0.00 0.00 H+0 HETATM 59 H UNK 0 1.695 -2.034 -1.358 0.00 0.00 H+0 HETATM 60 H UNK 0 0.319 -0.692 -4.411 0.00 0.00 H+0 HETATM 61 H UNK 0 1.827 0.484 -3.134 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.524 1.057 -2.692 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.776 1.651 -4.789 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.742 2.276 -1.215 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.865 1.420 -1.529 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.112 0.486 0.859 0.00 0.00 H+0 HETATM 67 H UNK 0 -7.826 2.564 1.538 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.135 2.771 1.399 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.305 1.860 3.505 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.852 -1.480 1.549 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.635 -2.393 1.062 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 41 3 CONECT 3 4 13 2 CONECT 4 3 5 12 CONECT 5 4 6 42 CONECT 6 7 5 43 CONECT 7 6 9 8 CONECT 8 7 44 CONECT 9 12 7 10 CONECT 10 9 11 45 46 CONECT 11 10 47 CONECT 12 4 9 48 CONECT 13 3 14 49 CONECT 14 15 13 CONECT 15 14 41 16 CONECT 16 15 17 50 CONECT 17 18 39 16 CONECT 18 17 19 CONECT 19 37 20 18 51 CONECT 20 21 19 CONECT 21 33 20 22 52 CONECT 22 23 21 53 54 CONECT 23 22 24 CONECT 24 31 25 23 55 CONECT 25 26 24 CONECT 26 27 25 56 57 CONECT 27 29 26 28 58 CONECT 28 27 59 CONECT 29 31 27 30 60 CONECT 30 29 61 CONECT 31 24 29 32 62 CONECT 32 31 63 CONECT 33 34 35 21 64 CONECT 34 33 65 CONECT 35 36 37 33 66 CONECT 36 35 67 CONECT 37 38 19 35 68 CONECT 38 37 69 CONECT 39 17 40 70 CONECT 40 39 41 71 CONECT 41 40 15 2 CONECT 42 5 CONECT 43 6 CONECT 44 8 CONECT 45 10 CONECT 46 10 CONECT 47 11 CONECT 48 12 CONECT 49 13 CONECT 50 16 CONECT 51 19 CONECT 52 21 CONECT 53 22 CONECT 54 22 CONECT 55 24 CONECT 56 26 CONECT 57 26 CONECT 58 27 CONECT 59 28 CONECT 60 29 CONECT 61 30 CONECT 62 31 CONECT 63 32 CONECT 64 33 CONECT 65 34 CONECT 66 35 CONECT 67 36 CONECT 68 37 CONECT 69 38 CONECT 70 39 CONECT 71 40 MASTER 0 0 0 0 0 0 0 0 71 0 150 0 END 3D PDB for NP0043052 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-xylopyranosyl-(1-6)-beta-D-glu+)SMILES for NP0043052 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-xylopyranosyl-(1-6)-beta-D-glu+)[H]OC1=C([H])C([H])=C(C([H])=C1C([H])([H])O[H])C1=C([H])OC2=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C([H])C([H])=C2C1=O INCHI for NP0043052 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-xylopyranosyl-(1-6)-beta-D-glu+)InChI=1S/C27H30O14/c28-7-12-5-11(1-4-16(12)29)15-8-37-18-6-13(2-3-14(18)20(15)31)40-27-25(36)23(34)22(33)19(41-27)10-39-26-24(35)21(32)17(30)9-38-26/h1-6,8,17,19,21-30,32-36H,7,9-10H2/t17-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1 Structure for NP0043052 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-xylopyranosyl-(1-6)-beta-D-glu+)3D Structure for NP0043052 (4'-hydroxy-3'-methoxyisoflavone-7-O-beta-D-xylopyranosyl-(1-6)-beta-D-glu+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H30O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 578.5230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 578.16356 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1C([H])([H])O[H])C1=C([H])OC2=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C([H])C([H])=C2C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H30O14/c28-7-12-5-11(1-4-16(12)29)15-8-37-18-6-13(2-3-14(18)20(15)31)40-27-25(36)23(34)22(33)19(41-27)10-39-26-24(35)21(32)17(30)9-38-26/h1-6,8,17,19,21-30,32-36H,7,9-10H2/t17-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CIDMPRVSLLSSOV-CNJCLPMASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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