Showing NP-Card for sophodibenzoside J (NP0043049)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:33:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043049 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | sophodibenzoside J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | sophodibenzoside J is found in Sophora flavescens. It was first documented in 2013 (Shen, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043049 (sophodibenzoside J)Mrv1652306212102333D 71 74 0 0 0 0 999 V2000 -4.3253 1.1640 -4.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 0.9467 -5.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 1.2638 -5.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 1.8153 -4.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 2.0848 -4.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3697 2.6541 -2.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 3.0251 -1.8568 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 2.7727 -2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4615 3.6201 -3.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 1.9066 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 2.3156 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 1.5603 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 0.3881 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -0.2419 1.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 -1.2999 2.0007 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0125 -0.8259 2.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 -1.8419 3.5778 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1696 -1.2401 4.2996 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0734 -1.0253 3.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 0.2564 2.7591 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1454 1.3178 3.6771 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 1.9094 3.5617 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7022 2.4784 2.1574 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1853 3.8126 2.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 1.6181 1.0578 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9024 1.6463 -0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8767 0.1926 1.5674 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3605 -0.6958 0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 -2.3897 4.5912 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8554 -3.4674 5.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -2.8950 3.8582 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6369 -3.2951 4.8274 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 -1.8185 2.9398 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3272 -2.3831 2.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -0.0411 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 0.7191 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 0.2639 -1.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 1.8037 -5.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 1.2570 -6.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 0.9935 -6.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 0.4549 -7.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3317 0.8457 -4.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3733 2.2269 -4.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 0.5593 -3.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 2.0376 -3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 3.2344 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4882 1.9019 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8111 -2.1041 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 -2.6411 2.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7974 -1.9466 5.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3096 4.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 0.4278 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1858 1.1490 3.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5031 2.7030 4.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 2.5677 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 4.1205 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 2.0288 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 2.1802 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 -0.2293 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 -1.5744 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -1.6063 5.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6091 -3.8507 5.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 -3.8022 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 -3.4554 4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6379 -0.9977 3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6253 -1.6879 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -0.9635 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 -0.2170 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 2.0101 -5.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 1.0391 -7.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 0.3550 -7.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 33 34 1 0 0 0 0 18 19 1 0 0 0 0 20 27 1 0 0 0 0 27 25 1 0 0 0 0 13 12 1 0 0 0 0 25 23 1 0 0 0 0 12 11 2 0 0 0 0 23 22 1 0 0 0 0 11 10 1 0 0 0 0 22 21 1 0 0 0 0 10 36 2 0 0 0 0 21 20 1 0 0 0 0 36 35 1 0 0 0 0 35 13 2 0 0 0 0 23 24 1 0 0 0 0 10 8 1 0 0 0 0 25 26 1 0 0 0 0 8 6 1 0 0 0 0 6 5 1 0 0 0 0 13 14 1 0 0 0 0 27 28 1 0 0 0 0 36 37 1 0 0 0 0 8 9 2 0 0 0 0 20 19 1 0 0 0 0 6 7 2 0 0 0 0 15 33 1 0 0 0 0 33 31 1 0 0 0 0 38 5 2 0 0 0 0 31 29 1 0 0 0 0 5 4 1 0 0 0 0 29 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 16 15 1 0 0 0 0 40 39 2 0 0 0 0 39 38 1 0 0 0 0 40 41 1 0 0 0 0 29 30 1 0 0 0 0 3 2 1 0 0 0 0 31 32 1 0 0 0 0 2 1 1 0 0 0 0 17 18 1 0 0 0 0 15 14 1 0 0 0 0 20 52 1 6 0 0 0 23 55 1 6 0 0 0 24 56 1 0 0 0 0 25 57 1 6 0 0 0 26 58 1 0 0 0 0 27 59 1 1 0 0 0 28 60 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 15 48 1 6 0 0 0 29 61 1 1 0 0 0 30 62 1 0 0 0 0 31 63 1 6 0 0 0 32 64 1 0 0 0 0 33 65 1 1 0 0 0 34 66 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 17 49 1 6 0 0 0 12 47 1 0 0 0 0 11 46 1 0 0 0 0 35 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 4 45 1 0 0 0 0 39 70 1 0 0 0 0 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 NP0043049 (sophodibenzoside J)RDKit 3D 71 74 0 0 0 0 0 0 0 0999 V2000 -4.3253 1.1640 -4.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 0.9467 -5.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 1.2638 -5.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 1.8153 -4.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 2.0848 -4.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3697 2.6541 -2.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 3.0251 -1.8568 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 2.7727 -2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4615 3.6201 -3.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 1.9066 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 2.3156 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 1.5603 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 0.3881 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -0.2419 1.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 -1.2999 2.0007 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0125 -0.8259 2.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 -1.8419 3.5778 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1696 -1.2401 4.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 -1.0253 3.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 0.2564 2.7591 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1454 1.3178 3.6771 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 1.9094 3.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 2.4784 2.1574 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1853 3.8126 2.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 1.6181 1.0578 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9024 1.6463 -0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8767 0.1926 1.5674 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3605 -0.6958 0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 -2.3897 4.5912 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8554 -3.4674 5.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -2.8950 3.8582 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6369 -3.2951 4.8274 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 -1.8185 2.9398 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3272 -2.3831 2.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -0.0411 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 0.7191 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 0.2639 -1.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 1.8037 -5.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 1.2570 -6.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 0.9935 -6.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 0.4549 -7.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3317 0.8457 -4.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3733 2.2269 -4.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 0.5593 -3.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 2.0376 -3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 3.2344 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4882 1.9019 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8111 -2.1041 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 -2.6411 2.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7974 -1.9466 5.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3096 4.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 0.4278 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1858 1.1490 3.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5031 2.7030 4.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 2.5677 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 4.1205 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 2.0288 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 2.1802 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 -0.2293 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 -1.5744 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -1.6063 5.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6091 -3.8507 5.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 -3.8022 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 -3.4554 4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6379 -0.9977 3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6253 -1.6879 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -0.9635 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 -0.2170 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 2.0101 -5.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 1.0391 -7.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 0.3550 -7.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 33 34 1 0 18 19 1 0 20 27 1 0 27 25 1 0 13 12 1 0 25 23 1 0 12 11 2 0 23 22 1 0 11 10 1 0 22 21 1 0 10 36 2 0 21 20 1 0 36 35 1 0 35 13 2 0 23 24 1 0 10 8 1 0 25 26 1 0 8 6 1 0 6 5 1 0 13 14 1 0 27 28 1 0 36 37 1 0 8 9 2 0 20 19 1 0 6 7 2 0 15 33 1 0 33 31 1 0 38 5 2 0 31 29 1 0 5 4 1 0 29 17 1 0 4 3 2 0 17 16 1 0 3 40 1 0 16 15 1 0 40 39 2 0 39 38 1 0 40 41 1 0 29 30 1 0 3 2 1 0 31 32 1 0 2 1 1 0 17 18 1 0 15 14 1 0 20 52 1 6 23 55 1 6 24 56 1 0 25 57 1 6 26 58 1 0 27 59 1 1 28 60 1 0 22 53 1 0 22 54 1 0 15 48 1 6 29 61 1 1 30 62 1 0 31 63 1 6 32 64 1 0 33 65 1 1 34 66 1 0 18 50 1 0 18 51 1 0 17 49 1 6 12 47 1 0 11 46 1 0 35 67 1 0 37 68 1 0 38 69 1 0 4 45 1 0 39 70 1 0 41 71 1 0 1 42 1 0 1 43 1 0 1 44 1 0 M END 3D SDF for NP0043049 (sophodibenzoside J)Mrv1652306212102333D 71 74 0 0 0 0 999 V2000 -4.3253 1.1640 -4.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 0.9467 -5.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 1.2638 -5.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 1.8153 -4.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 2.0848 -4.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3697 2.6541 -2.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 3.0251 -1.8568 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 2.7727 -2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4615 3.6201 -3.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 1.9066 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 2.3156 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 1.5603 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 0.3881 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -0.2419 1.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 -1.2999 2.0007 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0125 -0.8259 2.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 -1.8419 3.5778 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1696 -1.2401 4.2996 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0734 -1.0253 3.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 0.2564 2.7591 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1454 1.3178 3.6771 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 1.9094 3.5617 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7022 2.4784 2.1574 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1853 3.8126 2.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 1.6181 1.0578 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9024 1.6463 -0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8767 0.1926 1.5674 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3605 -0.6958 0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 -2.3897 4.5912 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8554 -3.4674 5.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -2.8950 3.8582 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6369 -3.2951 4.8274 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 -1.8185 2.9398 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3272 -2.3831 2.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -0.0411 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 0.7191 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 0.2639 -1.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 1.8037 -5.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 1.2570 -6.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 0.9935 -6.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 0.4549 -7.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3317 0.8457 -4.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3733 2.2269 -4.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 0.5593 -3.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 2.0376 -3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 3.2344 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4882 1.9019 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8111 -2.1041 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 -2.6411 2.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7974 -1.9466 5.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3096 4.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 0.4278 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1858 1.1490 3.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5031 2.7030 4.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 2.5677 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 4.1205 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 2.0288 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 2.1802 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 -0.2293 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 -1.5744 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -1.6063 5.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6091 -3.8507 5.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 -3.8022 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 -3.4554 4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6379 -0.9977 3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6253 -1.6879 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -0.9635 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 -0.2170 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 2.0101 -5.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 1.0391 -7.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 0.3550 -7.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 33 34 1 0 0 0 0 18 19 1 0 0 0 0 20 27 1 0 0 0 0 27 25 1 0 0 0 0 13 12 1 0 0 0 0 25 23 1 0 0 0 0 12 11 2 0 0 0 0 23 22 1 0 0 0 0 11 10 1 0 0 0 0 22 21 1 0 0 0 0 10 36 2 0 0 0 0 21 20 1 0 0 0 0 36 35 1 0 0 0 0 35 13 2 0 0 0 0 23 24 1 0 0 0 0 10 8 1 0 0 0 0 25 26 1 0 0 0 0 8 6 1 0 0 0 0 6 5 1 0 0 0 0 13 14 1 0 0 0 0 27 28 1 0 0 0 0 36 37 1 0 0 0 0 8 9 2 0 0 0 0 20 19 1 0 0 0 0 6 7 2 0 0 0 0 15 33 1 0 0 0 0 33 31 1 0 0 0 0 38 5 2 0 0 0 0 31 29 1 0 0 0 0 5 4 1 0 0 0 0 29 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 16 15 1 0 0 0 0 40 39 2 0 0 0 0 39 38 1 0 0 0 0 40 41 1 0 0 0 0 29 30 1 0 0 0 0 3 2 1 0 0 0 0 31 32 1 0 0 0 0 2 1 1 0 0 0 0 17 18 1 0 0 0 0 15 14 1 0 0 0 0 20 52 1 6 0 0 0 23 55 1 6 0 0 0 24 56 1 0 0 0 0 25 57 1 6 0 0 0 26 58 1 0 0 0 0 27 59 1 1 0 0 0 28 60 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 15 48 1 6 0 0 0 29 61 1 1 0 0 0 30 62 1 0 0 0 0 31 63 1 6 0 0 0 32 64 1 0 0 0 0 33 65 1 1 0 0 0 34 66 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 17 49 1 6 0 0 0 12 47 1 0 0 0 0 11 46 1 0 0 0 0 35 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 4 45 1 0 0 0 0 39 70 1 0 0 0 0 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> NP0043049 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)C(=O)C1=C(O[H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C26H30O15/c1-37-16-6-10(2-5-13(16)27)18(30)19(31)12-4-3-11(7-14(12)28)40-26-24(36)22(34)21(33)17(41-26)9-39-25-23(35)20(32)15(29)8-38-25/h2-7,15,17,20-29,32-36H,8-9H2,1H3/t15-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1 > <INCHI_KEY> KZEPLPWDYJQTLY-ZHVPDQJESA-N > <FORMULA> C26H30O15 > <MOLECULAR_WEIGHT> 582.511 > <EXACT_MASS> 582.158470266 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 71 > <JCHEM_AVERAGE_POLARIZABILITY> 56.046511462344036 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxy-4-{[(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}phenyl)ethane-1,2-dione > <ALOGPS_LOGP> -0.20 > <JCHEM_LOGP> -0.5822094989999992 > <ALOGPS_LOGS> -2.47 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.055282133370897 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.667018600371836 > <JCHEM_PKA_STRONGEST_BASIC> -3.526580404084756 > <JCHEM_POLAR_SURFACE_AREA> 242.12999999999997 > <JCHEM_REFRACTIVITY> 133.07390000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.98e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxy-4-{[(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}phenyl)ethane-1,2-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043049 (sophodibenzoside J)RDKit 3D 71 74 0 0 0 0 0 0 0 0999 V2000 -4.3253 1.1640 -4.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 0.9467 -5.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 1.2638 -5.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 1.8153 -4.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 2.0848 -4.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3697 2.6541 -2.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 3.0251 -1.8568 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 2.7727 -2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4615 3.6201 -3.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 1.9066 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 2.3156 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 1.5603 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 0.3881 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -0.2419 1.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 -1.2999 2.0007 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0125 -0.8259 2.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 -1.8419 3.5778 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1696 -1.2401 4.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 -1.0253 3.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 0.2564 2.7591 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1454 1.3178 3.6771 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 1.9094 3.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 2.4784 2.1574 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1853 3.8126 2.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 1.6181 1.0578 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9024 1.6463 -0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8767 0.1926 1.5674 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3605 -0.6958 0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 -2.3897 4.5912 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8554 -3.4674 5.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -2.8950 3.8582 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6369 -3.2951 4.8274 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 -1.8185 2.9398 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3272 -2.3831 2.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -0.0411 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 0.7191 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 0.2639 -1.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 1.8037 -5.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 1.2570 -6.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 0.9935 -6.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 0.4549 -7.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3317 0.8457 -4.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3733 2.2269 -4.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 0.5593 -3.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 2.0376 -3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 3.2344 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4882 1.9019 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8111 -2.1041 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 -2.6411 2.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7974 -1.9466 5.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3096 4.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 0.4278 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1858 1.1490 3.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5031 2.7030 4.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 2.5677 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 4.1205 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 2.0288 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 2.1802 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 -0.2293 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 -1.5744 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -1.6063 5.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6091 -3.8507 5.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 -3.8022 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 -3.4554 4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6379 -0.9977 3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6253 -1.6879 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -0.9635 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 -0.2170 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 2.0101 -5.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 1.0391 -7.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 0.3550 -7.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 33 34 1 0 18 19 1 0 20 27 1 0 27 25 1 0 13 12 1 0 25 23 1 0 12 11 2 0 23 22 1 0 11 10 1 0 22 21 1 0 10 36 2 0 21 20 1 0 36 35 1 0 35 13 2 0 23 24 1 0 10 8 1 0 25 26 1 0 8 6 1 0 6 5 1 0 13 14 1 0 27 28 1 0 36 37 1 0 8 9 2 0 20 19 1 0 6 7 2 0 15 33 1 0 33 31 1 0 38 5 2 0 31 29 1 0 5 4 1 0 29 17 1 0 4 3 2 0 17 16 1 0 3 40 1 0 16 15 1 0 40 39 2 0 39 38 1 0 40 41 1 0 29 30 1 0 3 2 1 0 31 32 1 0 2 1 1 0 17 18 1 0 15 14 1 0 20 52 1 6 23 55 1 6 24 56 1 0 25 57 1 6 26 58 1 0 27 59 1 1 28 60 1 0 22 53 1 0 22 54 1 0 15 48 1 6 29 61 1 1 30 62 1 0 31 63 1 6 32 64 1 0 33 65 1 1 34 66 1 0 18 50 1 0 18 51 1 0 17 49 1 6 12 47 1 0 11 46 1 0 35 67 1 0 37 68 1 0 38 69 1 0 4 45 1 0 39 70 1 0 41 71 1 0 1 42 1 0 1 43 1 0 1 44 1 0 M END PDB for NP0043049 (sophodibenzoside J)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -4.325 1.164 -4.285 0.00 0.00 C+0 HETATM 2 O UNK 0 -3.466 0.947 -5.400 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.143 1.264 -5.225 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.573 1.815 -4.079 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.193 2.085 -4.034 0.00 0.00 C+0 HETATM 6 C UNK 0 0.370 2.654 -2.781 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.352 3.025 -1.857 0.00 0.00 O+0 HETATM 8 C UNK 0 1.867 2.773 -2.612 0.00 0.00 C+0 HETATM 9 O UNK 0 2.462 3.620 -3.270 0.00 0.00 O+0 HETATM 10 C UNK 0 2.575 1.907 -1.638 0.00 0.00 C+0 HETATM 11 C UNK 0 3.835 2.316 -1.185 0.00 0.00 C+0 HETATM 12 C UNK 0 4.519 1.560 -0.227 0.00 0.00 C+0 HETATM 13 C UNK 0 3.960 0.388 0.289 0.00 0.00 C+0 HETATM 14 O UNK 0 4.721 -0.242 1.233 0.00 0.00 O+0 HETATM 15 C UNK 0 4.120 -1.300 2.001 0.00 0.00 C+0 HETATM 16 O UNK 0 3.013 -0.826 2.770 0.00 0.00 O+0 HETATM 17 C UNK 0 2.395 -1.842 3.578 0.00 0.00 C+0 HETATM 18 C UNK 0 1.170 -1.240 4.300 0.00 0.00 C+0 HETATM 19 O UNK 0 0.073 -1.025 3.395 0.00 0.00 O+0 HETATM 20 C UNK 0 0.107 0.256 2.759 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.145 1.318 3.677 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.438 1.909 3.562 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.702 2.478 2.157 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.185 3.813 2.060 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.061 1.618 1.058 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.902 1.646 -0.103 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.877 0.193 1.567 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.361 -0.696 0.552 0.00 0.00 O+0 HETATM 29 C UNK 0 3.411 -2.390 4.591 0.00 0.00 C+0 HETATM 30 O UNK 0 2.855 -3.467 5.347 0.00 0.00 O+0 HETATM 31 C UNK 0 4.655 -2.895 3.858 0.00 0.00 C+0 HETATM 32 O UNK 0 5.637 -3.295 4.827 0.00 0.00 O+0 HETATM 33 C UNK 0 5.225 -1.819 2.940 0.00 0.00 C+0 HETATM 34 O UNK 0 6.327 -2.383 2.210 0.00 0.00 O+0 HETATM 35 C UNK 0 2.723 -0.041 -0.189 0.00 0.00 C+0 HETATM 36 C UNK 0 2.034 0.719 -1.141 0.00 0.00 C+0 HETATM 37 O UNK 0 0.828 0.264 -1.595 0.00 0.00 O+0 HETATM 38 C UNK 0 0.613 1.804 -5.146 0.00 0.00 C+0 HETATM 39 C UNK 0 0.044 1.257 -6.296 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.320 0.994 -6.324 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.849 0.455 -7.465 0.00 0.00 O+0 HETATM 42 H UNK 0 -5.332 0.846 -4.574 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.373 2.227 -4.027 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.018 0.559 -3.425 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.176 2.038 -3.204 0.00 0.00 H+0 HETATM 46 H UNK 0 4.284 3.234 -1.559 0.00 0.00 H+0 HETATM 47 H UNK 0 5.488 1.902 0.129 0.00 0.00 H+0 HETATM 48 H UNK 0 3.811 -2.104 1.319 0.00 0.00 H+0 HETATM 49 H UNK 0 2.038 -2.641 2.915 0.00 0.00 H+0 HETATM 50 H UNK 0 0.797 -1.947 5.048 0.00 0.00 H+0 HETATM 51 H UNK 0 1.429 -0.310 4.818 0.00 0.00 H+0 HETATM 52 H UNK 0 1.105 0.428 2.353 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.186 1.149 3.818 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.503 2.703 4.313 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.785 2.568 2.014 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.368 4.120 1.153 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.090 2.029 0.755 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.419 2.180 -0.774 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.845 -0.229 1.865 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.374 -1.574 0.985 0.00 0.00 H+0 HETATM 61 H UNK 0 3.700 -1.606 5.303 0.00 0.00 H+0 HETATM 62 H UNK 0 3.609 -3.851 5.842 0.00 0.00 H+0 HETATM 63 H UNK 0 4.418 -3.802 3.288 0.00 0.00 H+0 HETATM 64 H UNK 0 6.455 -3.455 4.314 0.00 0.00 H+0 HETATM 65 H UNK 0 5.638 -0.998 3.540 0.00 0.00 H+0 HETATM 66 H UNK 0 6.625 -1.688 1.591 0.00 0.00 H+0 HETATM 67 H UNK 0 2.275 -0.964 0.163 0.00 0.00 H+0 HETATM 68 H UNK 0 0.370 -0.217 -0.864 0.00 0.00 H+0 HETATM 69 H UNK 0 1.680 2.010 -5.147 0.00 0.00 H+0 HETATM 70 H UNK 0 0.657 1.039 -7.166 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.804 0.355 -7.279 0.00 0.00 H+0 CONECT 1 2 42 43 44 CONECT 2 3 1 CONECT 3 4 40 2 CONECT 4 5 3 45 CONECT 5 6 38 4 CONECT 6 8 5 7 CONECT 7 6 CONECT 8 10 6 9 CONECT 9 8 CONECT 10 11 36 8 CONECT 11 12 10 46 CONECT 12 13 11 47 CONECT 13 12 35 14 CONECT 14 13 15 CONECT 15 33 16 14 48 CONECT 16 17 15 CONECT 17 29 16 18 49 CONECT 18 19 17 50 51 CONECT 19 18 20 CONECT 20 27 21 19 52 CONECT 21 22 20 CONECT 22 23 21 53 54 CONECT 23 25 22 24 55 CONECT 24 23 56 CONECT 25 27 23 26 57 CONECT 26 25 58 CONECT 27 20 25 28 59 CONECT 28 27 60 CONECT 29 31 17 30 61 CONECT 30 29 62 CONECT 31 33 29 32 63 CONECT 32 31 64 CONECT 33 34 15 31 65 CONECT 34 33 66 CONECT 35 36 13 67 CONECT 36 10 35 37 CONECT 37 36 68 CONECT 38 5 39 69 CONECT 39 40 38 70 CONECT 40 3 39 41 CONECT 41 40 71 CONECT 42 1 CONECT 43 1 CONECT 44 1 CONECT 45 4 CONECT 46 11 CONECT 47 12 CONECT 48 15 CONECT 49 17 CONECT 50 18 CONECT 51 18 CONECT 52 20 CONECT 53 22 CONECT 54 22 CONECT 55 23 CONECT 56 24 CONECT 57 25 CONECT 58 26 CONECT 59 27 CONECT 60 28 CONECT 61 29 CONECT 62 30 CONECT 63 31 CONECT 64 32 CONECT 65 33 CONECT 66 34 CONECT 67 35 CONECT 68 37 CONECT 69 38 CONECT 70 39 CONECT 71 41 MASTER 0 0 0 0 0 0 0 0 71 0 148 0 END SMILES for NP0043049 (sophodibenzoside J)[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)C(=O)C1=C(O[H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H] INCHI for NP0043049 (sophodibenzoside J)InChI=1S/C26H30O15/c1-37-16-6-10(2-5-13(16)27)18(30)19(31)12-4-3-11(7-14(12)28)40-26-24(36)22(34)21(33)17(41-26)9-39-25-23(35)20(32)15(29)8-38-25/h2-7,15,17,20-29,32-36H,8-9H2,1H3/t15-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1 3D Structure for NP0043049 (sophodibenzoside J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H30O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 582.5110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 582.15847 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 1-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxy-4-{[(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}phenyl)ethane-1,2-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 1-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxy-4-{[(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}phenyl)ethane-1,2-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)C(=O)C1=C(O[H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H30O15/c1-37-16-6-10(2-5-13(16)27)18(30)19(31)12-4-3-11(7-14(12)28)40-26-24(36)22(34)21(33)17(41-26)9-39-25-23(35)20(32)15(29)8-38-25/h2-7,15,17,20-29,32-36H,8-9H2,1H3/t15-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KZEPLPWDYJQTLY-ZHVPDQJESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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