Showing NP-Card for sophodibenzoside E (NP0043045)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:33:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043045 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | sophodibenzoside E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | sophodibenzoside E is found in Sophora flavescens. It was first documented in 2013 (Shen, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043045 (sophodibenzoside E)Mrv1652306212102333D 70 73 0 0 0 0 999 V2000 5.7774 -1.4416 -7.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2841 -2.4493 -6.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 -2.0485 -5.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8884 -0.7405 -4.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.4696 -3.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 -1.5045 -2.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 -1.1683 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 -0.0219 -0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 -2.2613 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 -3.1029 -0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 -2.2622 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -2.9107 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -2.8749 1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 -2.1871 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 -2.1433 1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 -0.9623 0.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3926 0.2220 1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 1.4104 0.7399 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0780 2.5653 0.8123 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9892 2.2264 -0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 2.9799 0.2064 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1936 4.1935 -0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 4.1956 -1.3805 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3611 3.2134 -0.7516 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2721 2.6797 -1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 3.8649 0.3614 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0834 4.8354 -0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 2.1522 -0.2531 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9463 1.3322 0.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 1.6159 1.6476 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0680 2.7453 1.2331 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1836 0.3596 1.6087 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2420 0.5027 2.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 -0.9158 1.8899 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2425 -2.0490 1.7061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.5993 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -1.6336 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 -1.0577 -2.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 -2.8158 -3.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4383 -3.0798 -4.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6701 -0.9615 -7.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -0.7040 -7.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0645 -1.9249 -8.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 0.0935 -5.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 0.5596 -3.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 -3.4207 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -3.3516 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 -1.0484 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 1.2941 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 2.6637 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 3.5112 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 3.2267 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 5.2169 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 3.8817 -2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 1.8079 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 3.1239 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 4.3627 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 4.4102 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 1.4842 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 0.7607 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 1.7990 2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8930 2.7035 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 0.2846 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6807 -0.3718 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 -0.9315 2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6795 -2.8391 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -1.0947 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 -0.5592 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 -3.6525 -2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -4.1032 -4.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 14 13 1 0 0 0 0 23 24 1 0 0 0 0 13 12 2 0 0 0 0 24 25 1 6 0 0 0 12 11 1 0 0 0 0 28 29 1 0 0 0 0 11 37 2 0 0 0 0 37 36 1 0 0 0 0 36 14 2 0 0 0 0 24 26 1 0 0 0 0 11 9 1 0 0 0 0 24 28 1 0 0 0 0 9 7 1 0 0 0 0 7 6 1 0 0 0 0 14 15 1 0 0 0 0 26 27 1 0 0 0 0 37 38 1 0 0 0 0 28 21 1 0 0 0 0 9 10 2 0 0 0 0 21 20 1 0 0 0 0 7 8 2 0 0 0 0 16 34 1 0 0 0 0 34 32 1 0 0 0 0 39 6 1 0 0 0 0 32 30 1 0 0 0 0 6 5 2 0 0 0 0 30 18 1 0 0 0 0 5 4 1 0 0 0 0 18 17 1 0 0 0 0 4 3 2 0 0 0 0 17 16 1 0 0 0 0 3 40 1 0 0 0 0 40 39 2 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 18 19 1 0 0 0 0 16 15 1 0 0 0 0 28 59 1 6 0 0 0 21 52 1 1 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 29 60 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 16 48 1 6 0 0 0 30 61 1 1 0 0 0 31 62 1 0 0 0 0 32 63 1 6 0 0 0 33 64 1 0 0 0 0 34 65 1 1 0 0 0 35 66 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 18 49 1 6 0 0 0 13 47 1 0 0 0 0 12 46 1 0 0 0 0 36 67 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 5 45 1 0 0 0 0 4 44 1 0 0 0 0 40 70 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 M END 3D MOL for NP0043045 (sophodibenzoside E)RDKit 3D 70 73 0 0 0 0 0 0 0 0999 V2000 5.7774 -1.4416 -7.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2841 -2.4493 -6.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 -2.0485 -5.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8884 -0.7405 -4.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.4696 -3.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 -1.5045 -2.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 -1.1683 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 -0.0219 -0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 -2.2613 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 -3.1029 -0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 -2.2622 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -2.9107 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -2.8749 1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 -2.1871 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 -2.1433 1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 -0.9623 0.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3926 0.2220 1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 1.4104 0.7399 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0780 2.5653 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 2.2264 -0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 2.9799 0.2064 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1936 4.1935 -0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 4.1956 -1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 3.2134 -0.7516 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2721 2.6797 -1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 3.8649 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 4.8354 -0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 2.1522 -0.2531 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9463 1.3322 0.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 1.6159 1.6476 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0680 2.7453 1.2331 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1836 0.3596 1.6087 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2420 0.5027 2.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 -0.9158 1.8899 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2425 -2.0490 1.7061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.5993 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -1.6336 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 -1.0577 -2.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 -2.8158 -3.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4383 -3.0798 -4.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6701 -0.9615 -7.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -0.7040 -7.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0645 -1.9249 -8.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 0.0935 -5.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 0.5596 -3.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 -3.4207 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -3.3516 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 -1.0484 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 1.2941 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 2.6637 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 3.5112 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 3.2267 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 5.2169 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 3.8817 -2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 1.8079 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 3.1239 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 4.3627 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 4.4102 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 1.4842 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 0.7607 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 1.7990 2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8930 2.7035 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 0.2846 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6807 -0.3718 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 -0.9315 2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6795 -2.8391 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -1.0947 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 -0.5592 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 -3.6525 -2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -4.1032 -4.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 32 33 1 0 34 35 1 0 19 20 1 0 21 22 1 0 22 23 1 0 14 13 1 0 23 24 1 0 13 12 2 0 24 25 1 6 12 11 1 0 28 29 1 0 11 37 2 0 37 36 1 0 36 14 2 0 24 26 1 0 11 9 1 0 24 28 1 0 9 7 1 0 7 6 1 0 14 15 1 0 26 27 1 0 37 38 1 0 28 21 1 0 9 10 2 0 21 20 1 0 7 8 2 0 16 34 1 0 34 32 1 0 39 6 1 0 32 30 1 0 6 5 2 0 30 18 1 0 5 4 1 0 18 17 1 0 4 3 2 0 17 16 1 0 3 40 1 0 40 39 2 0 3 2 1 0 30 31 1 0 2 1 1 0 18 19 1 0 16 15 1 0 28 59 1 6 21 52 1 1 23 53 1 0 23 54 1 0 25 55 1 0 29 60 1 0 26 56 1 0 26 57 1 0 27 58 1 0 16 48 1 6 30 61 1 1 31 62 1 0 32 63 1 6 33 64 1 0 34 65 1 1 35 66 1 0 19 50 1 0 19 51 1 0 18 49 1 6 13 47 1 0 12 46 1 0 36 67 1 0 38 68 1 0 39 69 1 0 5 45 1 0 4 44 1 0 40 70 1 0 1 41 1 0 1 42 1 0 1 43 1 0 M END 3D SDF for NP0043045 (sophodibenzoside E)Mrv1652306212102333D 70 73 0 0 0 0 999 V2000 5.7774 -1.4416 -7.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2841 -2.4493 -6.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 -2.0485 -5.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8884 -0.7405 -4.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.4696 -3.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 -1.5045 -2.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 -1.1683 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 -0.0219 -0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 -2.2613 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 -3.1029 -0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 -2.2622 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -2.9107 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -2.8749 1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 -2.1871 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 -2.1433 1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 -0.9623 0.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3926 0.2220 1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 1.4104 0.7399 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0780 2.5653 0.8123 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9892 2.2264 -0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 2.9799 0.2064 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1936 4.1935 -0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 4.1956 -1.3805 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3611 3.2134 -0.7516 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2721 2.6797 -1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 3.8649 0.3614 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0834 4.8354 -0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 2.1522 -0.2531 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9463 1.3322 0.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 1.6159 1.6476 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0680 2.7453 1.2331 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1836 0.3596 1.6087 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2420 0.5027 2.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 -0.9158 1.8899 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2425 -2.0490 1.7061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.5993 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -1.6336 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 -1.0577 -2.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 -2.8158 -3.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4383 -3.0798 -4.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6701 -0.9615 -7.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -0.7040 -7.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0645 -1.9249 -8.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 0.0935 -5.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 0.5596 -3.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 -3.4207 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -3.3516 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 -1.0484 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 1.2941 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 2.6637 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 3.5112 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 3.2267 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 5.2169 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 3.8817 -2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 1.8079 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 3.1239 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 4.3627 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 4.4102 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 1.4842 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 0.7607 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 1.7990 2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8930 2.7035 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 0.2846 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6807 -0.3718 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 -0.9315 2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6795 -2.8391 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -1.0947 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 -0.5592 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 -3.6525 -2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -4.1032 -4.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 14 13 1 0 0 0 0 23 24 1 0 0 0 0 13 12 2 0 0 0 0 24 25 1 6 0 0 0 12 11 1 0 0 0 0 28 29 1 0 0 0 0 11 37 2 0 0 0 0 37 36 1 0 0 0 0 36 14 2 0 0 0 0 24 26 1 0 0 0 0 11 9 1 0 0 0 0 24 28 1 0 0 0 0 9 7 1 0 0 0 0 7 6 1 0 0 0 0 14 15 1 0 0 0 0 26 27 1 0 0 0 0 37 38 1 0 0 0 0 28 21 1 0 0 0 0 9 10 2 0 0 0 0 21 20 1 0 0 0 0 7 8 2 0 0 0 0 16 34 1 0 0 0 0 34 32 1 0 0 0 0 39 6 1 0 0 0 0 32 30 1 0 0 0 0 6 5 2 0 0 0 0 30 18 1 0 0 0 0 5 4 1 0 0 0 0 18 17 1 0 0 0 0 4 3 2 0 0 0 0 17 16 1 0 0 0 0 3 40 1 0 0 0 0 40 39 2 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 18 19 1 0 0 0 0 16 15 1 0 0 0 0 28 59 1 6 0 0 0 21 52 1 1 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 29 60 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 16 48 1 6 0 0 0 30 61 1 1 0 0 0 31 62 1 0 0 0 0 32 63 1 6 0 0 0 33 64 1 0 0 0 0 34 65 1 1 0 0 0 35 66 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 18 49 1 6 0 0 0 13 47 1 0 0 0 0 12 46 1 0 0 0 0 36 67 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 5 45 1 0 0 0 0 4 44 1 0 0 0 0 40 70 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 M END > <DATABASE_ID> NP0043045 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(C([H])=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C26H30O14/c1-36-13-4-2-12(3-5-13)18(29)19(30)15-7-6-14(8-16(15)28)39-24-22(33)21(32)20(31)17(40-24)9-37-25-23(34)26(35,10-27)11-38-25/h2-8,17,20-25,27-28,31-35H,9-11H2,1H3/t17-,20-,21+,22-,23+,24-,25-,26+/m1/s1 > <INCHI_KEY> MATKXDQPFICEON-SRGOXDEGSA-N > <FORMULA> C26H30O14 > <MOLECULAR_WEIGHT> 566.512 > <EXACT_MASS> 566.163555646 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 70 > <JCHEM_AVERAGE_POLARIZABILITY> 55.442050532640465 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-(4-{[(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}-2-hydroxyphenyl)-2-(4-methoxyphenyl)ethane-1,2-dione > <ALOGPS_LOGP> 0.15 > <JCHEM_LOGP> -0.414642533666666 > <ALOGPS_LOGS> -2.75 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.701744161816222 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.6866833474353315 > <JCHEM_PKA_STRONGEST_BASIC> -3.1423790163389214 > <JCHEM_POLAR_SURFACE_AREA> 221.89999999999998 > <JCHEM_REFRACTIVITY> 131.31240000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.02e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-(4-{[(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}-2-hydroxyphenyl)-2-(4-methoxyphenyl)ethane-1,2-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043045 (sophodibenzoside E)RDKit 3D 70 73 0 0 0 0 0 0 0 0999 V2000 5.7774 -1.4416 -7.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2841 -2.4493 -6.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 -2.0485 -5.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8884 -0.7405 -4.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.4696 -3.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 -1.5045 -2.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 -1.1683 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 -0.0219 -0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 -2.2613 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 -3.1029 -0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 -2.2622 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -2.9107 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -2.8749 1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 -2.1871 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 -2.1433 1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 -0.9623 0.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3926 0.2220 1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 1.4104 0.7399 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0780 2.5653 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 2.2264 -0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 2.9799 0.2064 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1936 4.1935 -0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 4.1956 -1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 3.2134 -0.7516 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2721 2.6797 -1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 3.8649 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 4.8354 -0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 2.1522 -0.2531 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9463 1.3322 0.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 1.6159 1.6476 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0680 2.7453 1.2331 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1836 0.3596 1.6087 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2420 0.5027 2.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 -0.9158 1.8899 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2425 -2.0490 1.7061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.5993 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -1.6336 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 -1.0577 -2.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 -2.8158 -3.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4383 -3.0798 -4.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6701 -0.9615 -7.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -0.7040 -7.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0645 -1.9249 -8.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 0.0935 -5.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 0.5596 -3.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 -3.4207 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -3.3516 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 -1.0484 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 1.2941 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 2.6637 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 3.5112 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 3.2267 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 5.2169 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 3.8817 -2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 1.8079 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 3.1239 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 4.3627 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 4.4102 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 1.4842 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 0.7607 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 1.7990 2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8930 2.7035 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 0.2846 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6807 -0.3718 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 -0.9315 2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6795 -2.8391 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -1.0947 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 -0.5592 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 -3.6525 -2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -4.1032 -4.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 32 33 1 0 34 35 1 0 19 20 1 0 21 22 1 0 22 23 1 0 14 13 1 0 23 24 1 0 13 12 2 0 24 25 1 6 12 11 1 0 28 29 1 0 11 37 2 0 37 36 1 0 36 14 2 0 24 26 1 0 11 9 1 0 24 28 1 0 9 7 1 0 7 6 1 0 14 15 1 0 26 27 1 0 37 38 1 0 28 21 1 0 9 10 2 0 21 20 1 0 7 8 2 0 16 34 1 0 34 32 1 0 39 6 1 0 32 30 1 0 6 5 2 0 30 18 1 0 5 4 1 0 18 17 1 0 4 3 2 0 17 16 1 0 3 40 1 0 40 39 2 0 3 2 1 0 30 31 1 0 2 1 1 0 18 19 1 0 16 15 1 0 28 59 1 6 21 52 1 1 23 53 1 0 23 54 1 0 25 55 1 0 29 60 1 0 26 56 1 0 26 57 1 0 27 58 1 0 16 48 1 6 30 61 1 1 31 62 1 0 32 63 1 6 33 64 1 0 34 65 1 1 35 66 1 0 19 50 1 0 19 51 1 0 18 49 1 6 13 47 1 0 12 46 1 0 36 67 1 0 38 68 1 0 39 69 1 0 5 45 1 0 4 44 1 0 40 70 1 0 1 41 1 0 1 42 1 0 1 43 1 0 M END PDB for NP0043045 (sophodibenzoside E)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 5.777 -1.442 -7.501 0.00 0.00 C+0 HETATM 2 O UNK 0 5.284 -2.449 -6.626 0.00 0.00 O+0 HETATM 3 C UNK 0 4.885 -2.049 -5.382 0.00 0.00 C+0 HETATM 4 C UNK 0 4.888 -0.741 -4.900 0.00 0.00 C+0 HETATM 5 C UNK 0 4.449 -0.470 -3.599 0.00 0.00 C+0 HETATM 6 C UNK 0 4.000 -1.504 -2.767 0.00 0.00 C+0 HETATM 7 C UNK 0 3.528 -1.168 -1.397 0.00 0.00 C+0 HETATM 8 O UNK 0 3.576 -0.022 -0.950 0.00 0.00 O+0 HETATM 9 C UNK 0 2.973 -2.261 -0.507 0.00 0.00 C+0 HETATM 10 O UNK 0 3.749 -3.103 -0.069 0.00 0.00 O+0 HETATM 11 C UNK 0 1.536 -2.262 -0.144 0.00 0.00 C+0 HETATM 12 C UNK 0 1.155 -2.911 1.039 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.176 -2.875 1.467 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.135 -2.187 0.724 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.394 -2.143 1.270 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.158 -0.962 0.954 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.393 0.222 1.154 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.085 1.410 0.740 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.078 2.565 0.812 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.989 2.226 -0.058 0.00 0.00 O+0 HETATM 21 C UNK 0 0.190 2.980 0.206 0.00 0.00 C+0 HETATM 22 O UNK 0 0.194 4.194 -0.560 0.00 0.00 O+0 HETATM 23 C UNK 0 1.377 4.196 -1.381 0.00 0.00 C+0 HETATM 24 C UNK 0 2.361 3.213 -0.752 0.00 0.00 C+0 HETATM 25 O UNK 0 3.272 2.680 -1.727 0.00 0.00 O+0 HETATM 26 C UNK 0 3.196 3.865 0.361 0.00 0.00 C+0 HETATM 27 O UNK 0 4.083 4.835 -0.204 0.00 0.00 O+0 HETATM 28 C UNK 0 1.395 2.152 -0.253 0.00 0.00 C+0 HETATM 29 O UNK 0 1.946 1.332 0.776 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.300 1.616 1.648 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.068 2.745 1.233 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.184 0.360 1.609 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.242 0.503 2.570 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.379 -0.916 1.890 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.242 -2.049 1.706 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.772 -1.599 -0.492 0.00 0.00 C+0 HETATM 37 C UNK 0 0.559 -1.634 -0.919 0.00 0.00 C+0 HETATM 38 O UNK 0 0.887 -1.058 -2.114 0.00 0.00 O+0 HETATM 39 C UNK 0 3.998 -2.816 -3.251 0.00 0.00 C+0 HETATM 40 C UNK 0 4.438 -3.080 -4.552 0.00 0.00 C+0 HETATM 41 H UNK 0 6.670 -0.962 -7.086 0.00 0.00 H+0 HETATM 42 H UNK 0 5.001 -0.704 -7.729 0.00 0.00 H+0 HETATM 43 H UNK 0 6.064 -1.925 -8.440 0.00 0.00 H+0 HETATM 44 H UNK 0 5.225 0.094 -5.508 0.00 0.00 H+0 HETATM 45 H UNK 0 4.459 0.560 -3.247 0.00 0.00 H+0 HETATM 46 H UNK 0 1.898 -3.421 1.651 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.452 -3.352 2.405 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.498 -1.048 -0.087 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.390 1.294 -0.309 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.714 2.664 1.842 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.520 3.511 0.484 0.00 0.00 H+0 HETATM 52 H UNK 0 0.277 3.227 1.271 0.00 0.00 H+0 HETATM 53 H UNK 0 1.763 5.217 -1.454 0.00 0.00 H+0 HETATM 54 H UNK 0 1.089 3.882 -2.391 0.00 0.00 H+0 HETATM 55 H UNK 0 3.572 1.808 -1.387 0.00 0.00 H+0 HETATM 56 H UNK 0 3.827 3.124 0.863 0.00 0.00 H+0 HETATM 57 H UNK 0 2.578 4.363 1.114 0.00 0.00 H+0 HETATM 58 H UNK 0 4.468 4.410 -0.996 0.00 0.00 H+0 HETATM 59 H UNK 0 1.103 1.484 -1.072 0.00 0.00 H+0 HETATM 60 H UNK 0 2.616 0.761 0.344 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.980 1.799 2.681 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.893 2.704 1.759 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.683 0.285 0.634 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.681 -0.372 2.601 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.062 -0.932 2.940 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.680 -2.839 1.826 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.513 -1.095 -1.102 0.00 0.00 H+0 HETATM 68 H UNK 0 0.121 -0.559 -2.451 0.00 0.00 H+0 HETATM 69 H UNK 0 3.668 -3.652 -2.641 0.00 0.00 H+0 HETATM 70 H UNK 0 4.437 -4.103 -4.922 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 3 1 CONECT 3 4 40 2 CONECT 4 5 3 44 CONECT 5 6 4 45 CONECT 6 7 39 5 CONECT 7 9 6 8 CONECT 8 7 CONECT 9 11 7 10 CONECT 10 9 CONECT 11 12 37 9 CONECT 12 13 11 46 CONECT 13 14 12 47 CONECT 14 13 36 15 CONECT 15 14 16 CONECT 16 34 17 15 48 CONECT 17 18 16 CONECT 18 30 17 19 49 CONECT 19 20 18 50 51 CONECT 20 19 21 CONECT 21 22 28 20 52 CONECT 22 21 23 CONECT 23 22 24 53 54 CONECT 24 23 25 26 28 CONECT 25 24 55 CONECT 26 24 27 56 57 CONECT 27 26 58 CONECT 28 29 24 21 59 CONECT 29 28 60 CONECT 30 32 18 31 61 CONECT 31 30 62 CONECT 32 33 34 30 63 CONECT 33 32 64 CONECT 34 35 16 32 65 CONECT 35 34 66 CONECT 36 37 14 67 CONECT 37 11 36 38 CONECT 38 37 68 CONECT 39 6 40 69 CONECT 40 3 39 70 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 4 CONECT 45 5 CONECT 46 12 CONECT 47 13 CONECT 48 16 CONECT 49 18 CONECT 50 19 CONECT 51 19 CONECT 52 21 CONECT 53 23 CONECT 54 23 CONECT 55 25 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 38 CONECT 69 39 CONECT 70 40 MASTER 0 0 0 0 0 0 0 0 70 0 146 0 END SMILES for NP0043045 (sophodibenzoside E)[H]OC1=C(C([H])=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H] INCHI for NP0043045 (sophodibenzoside E)InChI=1S/C26H30O14/c1-36-13-4-2-12(3-5-13)18(29)19(30)15-7-6-14(8-16(15)28)39-24-22(33)21(32)20(31)17(40-24)9-37-25-23(34)26(35,10-27)11-38-25/h2-8,17,20-25,27-28,31-35H,9-11H2,1H3/t17-,20-,21+,22-,23+,24-,25-,26+/m1/s1 3D Structure for NP0043045 (sophodibenzoside E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H30O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 566.5120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 566.16356 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 1-(4-{[(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}-2-hydroxyphenyl)-2-(4-methoxyphenyl)ethane-1,2-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 1-(4-{[(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}-2-hydroxyphenyl)-2-(4-methoxyphenyl)ethane-1,2-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(C([H])=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H30O14/c1-36-13-4-2-12(3-5-13)18(29)19(30)15-7-6-14(8-16(15)28)39-24-22(33)21(32)20(31)17(40-24)9-37-25-23(34)26(35,10-27)11-38-25/h2-8,17,20-25,27-28,31-35H,9-11H2,1H3/t17-,20-,21+,22-,23+,24-,25-,26+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MATKXDQPFICEON-SRGOXDEGSA-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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General References |
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