Showing NP-Card for 3'-hydroxy-4'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+ (NP0043051)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:33:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043051 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3'-hydroxy-4'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3'-hydroxy-4'-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 NP0043051 (3'-hydroxy-4'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+)Mrv1652306212102333D 71 75 0 0 0 0 999 V2000 8.7968 3.3635 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9310 2.9698 -1.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 2.8062 -1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 2.9563 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 2.7520 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 2.3975 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 2.1718 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 1.2576 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 0.9325 0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 1.5785 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 1.2199 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 1.8357 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 1.5820 -0.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4277 0.6991 0.2352 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0669 -0.6521 -0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4792 -1.5735 0.9760 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9638 -2.9707 0.5983 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5413 -3.3755 -0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 -4.6510 -1.0744 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6641 -4.5262 -1.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 -4.4561 -2.8622 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9826 -4.3041 -3.4046 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3669 -2.9107 -3.4285 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 -4.8290 -4.8309 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4889 -4.7551 -5.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8074 -5.0456 -2.3543 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7811 -6.4618 -2.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0051 -1.5569 1.1463 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4012 -2.3813 2.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4805 -0.1271 1.4084 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9167 -0.1076 1.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 0.8257 0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3656 2.1607 0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 2.8052 -1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 3.1661 -2.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 2.5478 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 2.9080 -1.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 3.7768 -2.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 2.2553 -2.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 2.4544 -2.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3093 2.2946 -3.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8340 2.5995 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8047 3.4654 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5043 4.3365 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6297 3.2324 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 2.8853 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 0.6468 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 0.4470 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 1.0375 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9924 -1.2897 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 -3.7004 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 -2.9260 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1644 -5.3975 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 -5.3850 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 -3.6113 -3.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 -2.5680 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 -5.8689 -4.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5377 -4.2212 -5.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7388 -3.8175 -5.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8510 -4.7136 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -6.6448 -3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5058 -1.9429 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3569 -2.2032 2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1609 0.2035 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1597 0.8408 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4317 0.5977 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9566 2.7465 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 3.2832 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 3.9210 -2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 1.9946 -3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2588 2.5010 -3.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 32 33 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 34 1 0 0 0 0 21 22 1 0 0 0 0 34 35 2 0 0 0 0 22 23 1 6 0 0 0 35 36 1 0 0 0 0 26 27 1 0 0 0 0 36 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 22 24 1 0 0 0 0 36 37 1 0 0 0 0 22 26 1 0 0 0 0 37 7 1 0 0 0 0 7 6 1 0 0 0 0 12 13 1 0 0 0 0 10 9 1 0 0 0 0 24 25 1 0 0 0 0 37 38 2 0 0 0 0 26 19 1 0 0 0 0 19 18 1 0 0 0 0 5 6 2 0 0 0 0 14 32 1 0 0 0 0 6 39 1 0 0 0 0 39 40 2 0 0 0 0 32 30 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 3 40 1 0 0 0 0 30 28 1 0 0 0 0 28 16 1 0 0 0 0 16 15 1 0 0 0 0 7 8 2 0 0 0 0 15 14 1 0 0 0 0 8 9 1 0 0 0 0 40 41 1 0 0 0 0 28 29 1 0 0 0 0 3 2 1 0 0 0 0 30 31 1 0 0 0 0 2 1 1 0 0 0 0 16 17 1 0 0 0 0 14 13 1 0 0 0 0 26 60 1 1 0 0 0 19 53 1 1 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 23 56 1 0 0 0 0 27 61 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 14 49 1 1 0 0 0 28 62 1 6 0 0 0 29 63 1 0 0 0 0 30 64 1 1 0 0 0 31 65 1 0 0 0 0 32 66 1 6 0 0 0 33 67 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 16 50 1 1 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 11 48 1 0 0 0 0 5 46 1 0 0 0 0 39 70 1 0 0 0 0 4 45 1 0 0 0 0 8 47 1 0 0 0 0 41 71 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 M END 3D MOL for NP0043051 (3'-hydroxy-4'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+)RDKit 3D 71 75 0 0 0 0 0 0 0 0999 V2000 8.7968 3.3635 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9310 2.9698 -1.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 2.8062 -1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 2.9563 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 2.7520 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 2.3975 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 2.1718 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 1.2576 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 0.9325 0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 1.5785 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 1.2199 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 1.8357 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 1.5820 -0.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4277 0.6991 0.2352 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0669 -0.6521 -0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4792 -1.5735 0.9760 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9638 -2.9707 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5413 -3.3755 -0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 -4.6510 -1.0744 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6641 -4.5262 -1.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 -4.4561 -2.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 -4.3041 -3.4046 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3669 -2.9107 -3.4285 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 -4.8290 -4.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4889 -4.7551 -5.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8074 -5.0456 -2.3543 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7811 -6.4618 -2.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0051 -1.5569 1.1463 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4012 -2.3813 2.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4805 -0.1271 1.4084 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9167 -0.1076 1.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 0.8257 0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3656 2.1607 0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 2.8052 -1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 3.1661 -2.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 2.5478 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 2.9080 -1.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 3.7768 -2.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 2.2553 -2.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 2.4544 -2.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3093 2.2946 -3.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8340 2.5995 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8047 3.4654 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5043 4.3365 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6297 3.2324 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 2.8853 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 0.6468 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 0.4470 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 1.0375 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9924 -1.2897 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 -3.7004 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 -2.9260 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1644 -5.3975 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 -5.3850 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 -3.6113 -3.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 -2.5680 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 -5.8689 -4.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5377 -4.2212 -5.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7388 -3.8175 -5.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8510 -4.7136 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -6.6448 -3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5058 -1.9429 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3569 -2.2032 2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1609 0.2035 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1597 0.8408 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4317 0.5977 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9566 2.7465 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 3.2832 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 3.9210 -2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 1.9946 -3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2588 2.5010 -3.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 32 33 1 0 17 18 1 0 19 20 1 0 20 21 1 0 12 34 1 0 21 22 1 0 34 35 2 0 22 23 1 6 35 36 1 0 26 27 1 0 36 10 2 0 10 11 1 0 11 12 2 0 22 24 1 0 36 37 1 0 22 26 1 0 37 7 1 0 7 6 1 0 12 13 1 0 10 9 1 0 24 25 1 0 37 38 2 0 26 19 1 0 19 18 1 0 5 6 2 0 14 32 1 0 6 39 1 0 39 40 2 0 32 30 1 0 3 4 2 0 4 5 1 0 3 40 1 0 30 28 1 0 28 16 1 0 16 15 1 0 7 8 2 0 15 14 1 0 8 9 1 0 40 41 1 0 28 29 1 0 3 2 1 0 30 31 1 0 2 1 1 0 16 17 1 0 14 13 1 0 26 60 1 1 19 53 1 1 21 54 1 0 21 55 1 0 23 56 1 0 27 61 1 0 24 57 1 0 24 58 1 0 25 59 1 0 14 49 1 1 28 62 1 6 29 63 1 0 30 64 1 1 31 65 1 0 32 66 1 6 33 67 1 0 17 51 1 0 17 52 1 0 16 50 1 1 34 68 1 0 35 69 1 0 11 48 1 0 5 46 1 0 39 70 1 0 4 45 1 0 8 47 1 0 41 71 1 0 1 42 1 0 1 43 1 0 1 44 1 0 M END 3D SDF for NP0043051 (3'-hydroxy-4'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+)Mrv1652306212102333D 71 75 0 0 0 0 999 V2000 8.7968 3.3635 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9310 2.9698 -1.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 2.8062 -1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 2.9563 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 2.7520 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 2.3975 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 2.1718 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 1.2576 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 0.9325 0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 1.5785 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 1.2199 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 1.8357 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 1.5820 -0.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4277 0.6991 0.2352 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0669 -0.6521 -0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4792 -1.5735 0.9760 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9638 -2.9707 0.5983 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5413 -3.3755 -0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 -4.6510 -1.0744 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6641 -4.5262 -1.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 -4.4561 -2.8622 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9826 -4.3041 -3.4046 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3669 -2.9107 -3.4285 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 -4.8290 -4.8309 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4889 -4.7551 -5.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8074 -5.0456 -2.3543 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7811 -6.4618 -2.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0051 -1.5569 1.1463 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4012 -2.3813 2.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4805 -0.1271 1.4084 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9167 -0.1076 1.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 0.8257 0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3656 2.1607 0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 2.8052 -1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 3.1661 -2.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 2.5478 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 2.9080 -1.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 3.7768 -2.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 2.2553 -2.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 2.4544 -2.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3093 2.2946 -3.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8340 2.5995 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8047 3.4654 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5043 4.3365 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6297 3.2324 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 2.8853 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 0.6468 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 0.4470 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 1.0375 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9924 -1.2897 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 -3.7004 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 -2.9260 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1644 -5.3975 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 -5.3850 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 -3.6113 -3.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 -2.5680 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 -5.8689 -4.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5377 -4.2212 -5.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7388 -3.8175 -5.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8510 -4.7136 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -6.6448 -3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5058 -1.9429 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3569 -2.2032 2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1609 0.2035 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1597 0.8408 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4317 0.5977 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9566 2.7465 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 3.2832 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 3.9210 -2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 1.9946 -3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2588 2.5010 -3.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 32 33 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 34 1 0 0 0 0 21 22 1 0 0 0 0 34 35 2 0 0 0 0 22 23 1 6 0 0 0 35 36 1 0 0 0 0 26 27 1 0 0 0 0 36 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 22 24 1 0 0 0 0 36 37 1 0 0 0 0 22 26 1 0 0 0 0 37 7 1 0 0 0 0 7 6 1 0 0 0 0 12 13 1 0 0 0 0 10 9 1 0 0 0 0 24 25 1 0 0 0 0 37 38 2 0 0 0 0 26 19 1 0 0 0 0 19 18 1 0 0 0 0 5 6 2 0 0 0 0 14 32 1 0 0 0 0 6 39 1 0 0 0 0 39 40 2 0 0 0 0 32 30 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 3 40 1 0 0 0 0 30 28 1 0 0 0 0 28 16 1 0 0 0 0 16 15 1 0 0 0 0 7 8 2 0 0 0 0 15 14 1 0 0 0 0 8 9 1 0 0 0 0 40 41 1 0 0 0 0 28 29 1 0 0 0 0 3 2 1 0 0 0 0 30 31 1 0 0 0 0 2 1 1 0 0 0 0 16 17 1 0 0 0 0 14 13 1 0 0 0 0 26 60 1 1 0 0 0 19 53 1 1 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 23 56 1 0 0 0 0 27 61 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 14 49 1 1 0 0 0 28 62 1 6 0 0 0 29 63 1 0 0 0 0 30 64 1 1 0 0 0 31 65 1 0 0 0 0 32 66 1 6 0 0 0 33 67 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 16 50 1 1 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 11 48 1 0 0 0 0 5 46 1 0 0 0 0 39 70 1 0 0 0 0 4 45 1 0 0 0 0 8 47 1 0 0 0 0 41 71 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 M END > <DATABASE_ID> NP0043051 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C(=C([H])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/c1-36-17-5-2-12(6-16(17)29)15-8-37-18-7-13(3-4-14(18)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> YMFHPDSLZLTSMC-BSXBRWAVSA-N > <FORMULA> C27H30O14 > <MOLECULAR_WEIGHT> 578.523 > <EXACT_MASS> 578.163555646 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 71 > <JCHEM_AVERAGE_POLARIZABILITY> 57.50113233591268 > <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-(3-hydroxy-4-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> 11.702787741051432 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.205930578393206 > <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> 9.02e-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-(3-hydroxy-4-methoxyphenyl)chromen-4-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043051 (3'-hydroxy-4'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+)RDKit 3D 71 75 0 0 0 0 0 0 0 0999 V2000 8.7968 3.3635 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9310 2.9698 -1.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 2.8062 -1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 2.9563 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 2.7520 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 2.3975 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 2.1718 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 1.2576 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 0.9325 0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 1.5785 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 1.2199 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 1.8357 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 1.5820 -0.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4277 0.6991 0.2352 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0669 -0.6521 -0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4792 -1.5735 0.9760 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9638 -2.9707 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5413 -3.3755 -0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 -4.6510 -1.0744 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6641 -4.5262 -1.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 -4.4561 -2.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 -4.3041 -3.4046 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3669 -2.9107 -3.4285 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 -4.8290 -4.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4889 -4.7551 -5.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8074 -5.0456 -2.3543 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7811 -6.4618 -2.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0051 -1.5569 1.1463 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4012 -2.3813 2.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4805 -0.1271 1.4084 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9167 -0.1076 1.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 0.8257 0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3656 2.1607 0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 2.8052 -1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 3.1661 -2.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 2.5478 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 2.9080 -1.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 3.7768 -2.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 2.2553 -2.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 2.4544 -2.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3093 2.2946 -3.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8340 2.5995 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8047 3.4654 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5043 4.3365 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6297 3.2324 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 2.8853 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 0.6468 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 0.4470 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 1.0375 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9924 -1.2897 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 -3.7004 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 -2.9260 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1644 -5.3975 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 -5.3850 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 -3.6113 -3.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 -2.5680 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 -5.8689 -4.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5377 -4.2212 -5.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7388 -3.8175 -5.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8510 -4.7136 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -6.6448 -3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5058 -1.9429 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3569 -2.2032 2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1609 0.2035 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1597 0.8408 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4317 0.5977 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9566 2.7465 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 3.2832 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 3.9210 -2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 1.9946 -3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2588 2.5010 -3.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 32 33 1 0 17 18 1 0 19 20 1 0 20 21 1 0 12 34 1 0 21 22 1 0 34 35 2 0 22 23 1 6 35 36 1 0 26 27 1 0 36 10 2 0 10 11 1 0 11 12 2 0 22 24 1 0 36 37 1 0 22 26 1 0 37 7 1 0 7 6 1 0 12 13 1 0 10 9 1 0 24 25 1 0 37 38 2 0 26 19 1 0 19 18 1 0 5 6 2 0 14 32 1 0 6 39 1 0 39 40 2 0 32 30 1 0 3 4 2 0 4 5 1 0 3 40 1 0 30 28 1 0 28 16 1 0 16 15 1 0 7 8 2 0 15 14 1 0 8 9 1 0 40 41 1 0 28 29 1 0 3 2 1 0 30 31 1 0 2 1 1 0 16 17 1 0 14 13 1 0 26 60 1 1 19 53 1 1 21 54 1 0 21 55 1 0 23 56 1 0 27 61 1 0 24 57 1 0 24 58 1 0 25 59 1 0 14 49 1 1 28 62 1 6 29 63 1 0 30 64 1 1 31 65 1 0 32 66 1 6 33 67 1 0 17 51 1 0 17 52 1 0 16 50 1 1 34 68 1 0 35 69 1 0 11 48 1 0 5 46 1 0 39 70 1 0 4 45 1 0 8 47 1 0 41 71 1 0 1 42 1 0 1 43 1 0 1 44 1 0 M END PDB for NP0043051 (3'-hydroxy-4'-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 8.797 3.364 -0.823 0.00 0.00 C+0 HETATM 2 O UNK 0 7.931 2.970 -1.881 0.00 0.00 O+0 HETATM 3 C UNK 0 6.608 2.806 -1.562 0.00 0.00 C+0 HETATM 4 C UNK 0 6.039 2.956 -0.300 0.00 0.00 C+0 HETATM 5 C UNK 0 4.663 2.752 -0.122 0.00 0.00 C+0 HETATM 6 C UNK 0 3.838 2.397 -1.203 0.00 0.00 C+0 HETATM 7 C UNK 0 2.396 2.172 -1.009 0.00 0.00 C+0 HETATM 8 C UNK 0 1.962 1.258 -0.128 0.00 0.00 C+0 HETATM 9 O UNK 0 0.655 0.933 0.144 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.325 1.579 -0.569 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.648 1.220 -0.296 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.694 1.836 -0.986 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.027 1.582 -0.825 0.00 0.00 O+0 HETATM 14 C UNK 0 -4.428 0.699 0.235 0.00 0.00 C+0 HETATM 15 O UNK 0 -4.067 -0.652 -0.049 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.479 -1.573 0.976 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.964 -2.971 0.598 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.541 -3.376 -0.648 0.00 0.00 O+0 HETATM 19 C UNK 0 -4.052 -4.651 -1.074 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.664 -4.526 -1.428 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.566 -4.456 -2.862 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.983 -4.304 -3.405 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.367 -2.911 -3.429 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.120 -4.829 -4.831 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.489 -4.755 -5.236 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.807 -5.046 -2.354 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.781 -6.462 -2.550 0.00 0.00 O+0 HETATM 28 C UNK 0 -6.005 -1.557 1.146 0.00 0.00 C+0 HETATM 29 O UNK 0 -6.401 -2.381 2.247 0.00 0.00 O+0 HETATM 30 C UNK 0 -6.481 -0.127 1.408 0.00 0.00 C+0 HETATM 31 O UNK 0 -7.917 -0.108 1.441 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.960 0.826 0.337 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.366 2.161 0.684 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.401 2.805 -1.952 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.080 3.166 -2.223 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.041 2.548 -1.526 0.00 0.00 C+0 HETATM 37 C UNK 0 1.364 2.908 -1.791 0.00 0.00 C+0 HETATM 38 O UNK 0 1.644 3.777 -2.608 0.00 0.00 O+0 HETATM 39 C UNK 0 4.412 2.255 -2.470 0.00 0.00 C+0 HETATM 40 C UNK 0 5.780 2.454 -2.634 0.00 0.00 C+0 HETATM 41 O UNK 0 6.309 2.295 -3.887 0.00 0.00 O+0 HETATM 42 H UNK 0 8.834 2.599 -0.039 0.00 0.00 H+0 HETATM 43 H UNK 0 9.805 3.465 -1.236 0.00 0.00 H+0 HETATM 44 H UNK 0 8.504 4.337 -0.414 0.00 0.00 H+0 HETATM 45 H UNK 0 6.630 3.232 0.567 0.00 0.00 H+0 HETATM 46 H UNK 0 4.240 2.885 0.872 0.00 0.00 H+0 HETATM 47 H UNK 0 2.618 0.647 0.481 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.825 0.447 0.444 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.971 1.038 1.176 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.992 -1.290 1.919 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.216 -3.700 1.375 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.874 -2.926 0.488 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.164 -5.397 -0.280 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.091 -5.385 -3.195 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.921 -3.611 -3.121 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.269 -2.568 -2.513 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.793 -5.869 -4.926 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.538 -4.221 -5.532 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.739 -3.817 -5.107 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.851 -4.714 -2.315 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.381 -6.645 -3.300 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.506 -1.943 0.250 0.00 0.00 H+0 HETATM 63 H UNK 0 -7.357 -2.203 2.366 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.161 0.204 2.405 0.00 0.00 H+0 HETATM 65 H UNK 0 -8.160 0.841 1.437 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.432 0.598 -0.627 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.957 2.747 0.016 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.209 3.283 -2.502 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.866 3.921 -2.977 0.00 0.00 H+0 HETATM 70 H UNK 0 3.807 1.995 -3.334 0.00 0.00 H+0 HETATM 71 H UNK 0 7.259 2.501 -3.788 0.00 0.00 H+0 CONECT 1 2 42 43 44 CONECT 2 3 1 CONECT 3 4 40 2 CONECT 4 3 5 45 CONECT 5 6 4 46 CONECT 6 7 5 39 CONECT 7 37 6 8 CONECT 8 7 9 47 CONECT 9 10 8 CONECT 10 36 11 9 CONECT 11 10 12 48 CONECT 12 34 11 13 CONECT 13 12 14 CONECT 14 32 15 13 49 CONECT 15 16 14 CONECT 16 28 15 17 50 CONECT 17 18 16 51 52 CONECT 18 17 19 CONECT 19 20 26 18 53 CONECT 20 19 21 CONECT 21 20 22 54 55 CONECT 22 21 23 24 26 CONECT 23 22 56 CONECT 24 22 25 57 58 CONECT 25 24 59 CONECT 26 27 22 19 60 CONECT 27 26 61 CONECT 28 30 16 29 62 CONECT 29 28 63 CONECT 30 32 28 31 64 CONECT 31 30 65 CONECT 32 33 14 30 66 CONECT 33 32 67 CONECT 34 12 35 68 CONECT 35 34 36 69 CONECT 36 35 10 37 CONECT 37 36 7 38 CONECT 38 37 CONECT 39 6 40 70 CONECT 40 39 3 41 CONECT 41 40 71 CONECT 42 1 CONECT 43 1 CONECT 44 1 CONECT 45 4 CONECT 46 5 CONECT 47 8 CONECT 48 11 CONECT 49 14 CONECT 50 16 CONECT 51 17 CONECT 52 17 CONECT 53 19 CONECT 54 21 CONECT 55 21 CONECT 56 23 CONECT 57 24 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 35 CONECT 70 39 CONECT 71 41 MASTER 0 0 0 0 0 0 0 0 71 0 150 0 END 3D PDB for NP0043051 (3'-hydroxy-4'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+)SMILES for NP0043051 (3'-hydroxy-4'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+)[H]OC1=C([H])C(=C([H])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 NP0043051 (3'-hydroxy-4'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+)InChI=1S/C27H30O14/c1-36-17-5-2-12(6-16(17)29)15-8-37-18-7-13(3-4-14(18)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 NP0043051 (3'-hydroxy-4'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+)3D Structure for NP0043051 (3'-hydroxy-4'-methoxyisoflavone-7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glu+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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-(3-hydroxy-4-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-(3-hydroxy-4-methoxyphenyl)chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C(=C([H])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/c1-36-17-5-2-12(6-16(17)29)15-8-37-18-7-13(3-4-14(18)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 | YMFHPDSLZLTSMC-BSXBRWAVSA-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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