Showing NP-Card for sophodibenzoside H (NP0043047)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:33:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043047 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | sophodibenzoside H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | sophodibenzoside H is found in Sophora flavescens. It was first documented in 2013 (Shen, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043047 (sophodibenzoside H)Mrv1652306212102333D 69 73 0 0 0 0 999 V2000 4.1016 -1.3549 -1.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 -2.1780 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 -2.0989 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 -3.0100 0.9021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 -0.9665 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 0.0949 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 1.1310 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 1.1000 2.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3817 2.1065 2.7038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 1.9387 2.5269 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4601 2.4029 1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 2.1903 1.0250 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2038 2.5636 -0.4280 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3349 1.9014 -1.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8195 0.6457 -1.8260 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9691 -0.2990 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 -1.0847 -0.7307 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4014 -1.2850 -2.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0034 -1.5426 -2.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -2.4662 -2.8127 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6554 -2.6543 -4.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 0.0753 -2.7962 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2610 -0.0056 -4.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 3.0336 2.0221 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0764 2.8073 1.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 2.6802 3.4513 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9092 3.5647 4.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 2.7778 3.6187 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3876 2.3303 4.9406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 0.0712 2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 -0.9607 2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 -1.9479 3.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 -3.2323 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -3.2627 -3.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 -4.2017 -4.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 -5.0909 -3.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -5.0692 -2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 -4.1573 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -6.0240 -1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -6.6842 -3.0129 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5648 -6.0618 -4.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 0.1437 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 1.9537 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 0.8775 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0861 1.1280 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2551 2.3714 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0215 3.6348 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7887 0.7876 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 -2.0231 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 -0.5432 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -1.8879 -3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 -3.3911 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -2.2977 -2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 -3.4260 -4.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 0.7267 -2.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -0.7151 -4.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4969 4.1027 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4851 3.2411 2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 1.6730 3.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 3.3989 5.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 3.8270 3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 2.3481 4.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 0.0617 3.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 -2.5897 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -2.5440 -3.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2525 -4.2288 -5.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 -4.1791 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 -6.6713 -3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 -7.7262 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 7 1 0 0 0 0 17 18 1 0 0 0 0 7 6 2 0 0 0 0 18 19 1 1 0 0 0 6 5 1 0 0 0 0 22 23 1 0 0 0 0 5 31 2 0 0 0 0 31 30 1 0 0 0 0 30 8 2 0 0 0 0 18 20 1 0 0 0 0 5 3 1 0 0 0 0 18 22 1 0 0 0 0 3 2 1 0 0 0 0 2 33 1 0 0 0 0 8 9 1 0 0 0 0 20 21 1 0 0 0 0 31 32 1 0 0 0 0 22 15 1 0 0 0 0 3 4 2 0 0 0 0 15 14 1 0 0 0 0 2 1 2 0 0 0 0 10 28 1 0 0 0 0 28 26 1 0 0 0 0 34 33 2 0 0 0 0 26 24 1 0 0 0 0 33 38 1 0 0 0 0 38 37 2 0 0 0 0 24 12 1 0 0 0 0 36 35 2 0 0 0 0 35 34 1 0 0 0 0 36 37 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 36 1 0 0 0 0 12 13 1 0 0 0 0 10 9 1 0 0 0 0 22 55 1 6 0 0 0 15 48 1 6 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 19 51 1 0 0 0 0 23 56 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 10 44 1 1 0 0 0 24 57 1 6 0 0 0 25 58 1 0 0 0 0 26 59 1 1 0 0 0 27 60 1 0 0 0 0 28 61 1 1 0 0 0 29 62 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 12 45 1 6 0 0 0 7 43 1 0 0 0 0 6 42 1 0 0 0 0 30 63 1 0 0 0 0 32 64 1 0 0 0 0 34 65 1 0 0 0 0 38 67 1 0 0 0 0 35 66 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 M END 3D MOL for NP0043047 (sophodibenzoside H)RDKit 3D 69 73 0 0 0 0 0 0 0 0999 V2000 4.1016 -1.3549 -1.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 -2.1780 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 -2.0989 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 -3.0100 0.9021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 -0.9665 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 0.0949 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 1.1310 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 1.1000 2.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3817 2.1065 2.7038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 1.9387 2.5269 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4601 2.4029 1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 2.1903 1.0250 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2038 2.5636 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 1.9014 -1.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8195 0.6457 -1.8260 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9691 -0.2990 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 -1.0847 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 -1.2850 -2.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0034 -1.5426 -2.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -2.4662 -2.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 -2.6543 -4.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 0.0753 -2.7962 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2610 -0.0056 -4.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 3.0336 2.0221 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0764 2.8073 1.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 2.6802 3.4513 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9092 3.5647 4.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 2.7778 3.6187 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3876 2.3303 4.9406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 0.0712 2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 -0.9607 2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 -1.9479 3.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 -3.2323 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -3.2627 -3.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 -4.2017 -4.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 -5.0909 -3.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -5.0692 -2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 -4.1573 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -6.0240 -1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -6.6842 -3.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -6.0618 -4.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 0.1437 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 1.9537 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 0.8775 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0861 1.1280 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2551 2.3714 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0215 3.6348 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7887 0.7876 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 -2.0231 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 -0.5432 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -1.8879 -3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 -3.3911 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -2.2977 -2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 -3.4260 -4.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 0.7267 -2.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -0.7151 -4.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4969 4.1027 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4851 3.2411 2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 1.6730 3.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 3.3989 5.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 3.8270 3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 2.3481 4.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 0.0617 3.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 -2.5897 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -2.5440 -3.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2525 -4.2288 -5.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 -4.1791 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 -6.6713 -3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 -7.7262 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 13 14 1 0 15 16 1 0 16 17 1 0 8 7 1 0 17 18 1 0 7 6 2 0 18 19 1 1 6 5 1 0 22 23 1 0 5 31 2 0 31 30 1 0 30 8 2 0 18 20 1 0 5 3 1 0 18 22 1 0 3 2 1 0 2 33 1 0 8 9 1 0 20 21 1 0 31 32 1 0 22 15 1 0 3 4 2 0 15 14 1 0 2 1 2 0 10 28 1 0 28 26 1 0 34 33 2 0 26 24 1 0 33 38 1 0 38 37 2 0 24 12 1 0 36 35 2 0 35 34 1 0 36 37 1 0 12 11 1 0 11 10 1 0 24 25 1 0 26 27 1 0 37 39 1 0 39 40 1 0 40 41 1 0 41 36 1 0 12 13 1 0 10 9 1 0 22 55 1 6 15 48 1 6 17 49 1 0 17 50 1 0 19 51 1 0 23 56 1 0 20 52 1 0 20 53 1 0 21 54 1 0 10 44 1 1 24 57 1 6 25 58 1 0 26 59 1 1 27 60 1 0 28 61 1 1 29 62 1 0 13 46 1 0 13 47 1 0 12 45 1 6 7 43 1 0 6 42 1 0 30 63 1 0 32 64 1 0 34 65 1 0 38 67 1 0 35 66 1 0 40 68 1 0 40 69 1 0 M END 3D SDF for NP0043047 (sophodibenzoside H)Mrv1652306212102333D 69 73 0 0 0 0 999 V2000 4.1016 -1.3549 -1.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 -2.1780 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 -2.0989 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 -3.0100 0.9021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 -0.9665 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 0.0949 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 1.1310 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 1.1000 2.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3817 2.1065 2.7038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 1.9387 2.5269 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4601 2.4029 1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 2.1903 1.0250 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2038 2.5636 -0.4280 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3349 1.9014 -1.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8195 0.6457 -1.8260 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9691 -0.2990 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 -1.0847 -0.7307 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4014 -1.2850 -2.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0034 -1.5426 -2.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -2.4662 -2.8127 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6554 -2.6543 -4.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 0.0753 -2.7962 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2610 -0.0056 -4.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 3.0336 2.0221 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0764 2.8073 1.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 2.6802 3.4513 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9092 3.5647 4.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 2.7778 3.6187 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3876 2.3303 4.9406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 0.0712 2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 -0.9607 2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 -1.9479 3.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 -3.2323 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -3.2627 -3.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 -4.2017 -4.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 -5.0909 -3.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -5.0692 -2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 -4.1573 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -6.0240 -1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -6.6842 -3.0129 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5648 -6.0618 -4.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 0.1437 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 1.9537 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 0.8775 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0861 1.1280 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2551 2.3714 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0215 3.6348 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7887 0.7876 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 -2.0231 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 -0.5432 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -1.8879 -3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 -3.3911 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -2.2977 -2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 -3.4260 -4.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 0.7267 -2.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -0.7151 -4.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4969 4.1027 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4851 3.2411 2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 1.6730 3.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 3.3989 5.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 3.8270 3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 2.3481 4.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 0.0617 3.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 -2.5897 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -2.5440 -3.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2525 -4.2288 -5.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 -4.1791 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 -6.6713 -3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 -7.7262 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 7 1 0 0 0 0 17 18 1 0 0 0 0 7 6 2 0 0 0 0 18 19 1 1 0 0 0 6 5 1 0 0 0 0 22 23 1 0 0 0 0 5 31 2 0 0 0 0 31 30 1 0 0 0 0 30 8 2 0 0 0 0 18 20 1 0 0 0 0 5 3 1 0 0 0 0 18 22 1 0 0 0 0 3 2 1 0 0 0 0 2 33 1 0 0 0 0 8 9 1 0 0 0 0 20 21 1 0 0 0 0 31 32 1 0 0 0 0 22 15 1 0 0 0 0 3 4 2 0 0 0 0 15 14 1 0 0 0 0 2 1 2 0 0 0 0 10 28 1 0 0 0 0 28 26 1 0 0 0 0 34 33 2 0 0 0 0 26 24 1 0 0 0 0 33 38 1 0 0 0 0 38 37 2 0 0 0 0 24 12 1 0 0 0 0 36 35 2 0 0 0 0 35 34 1 0 0 0 0 36 37 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 36 1 0 0 0 0 12 13 1 0 0 0 0 10 9 1 0 0 0 0 22 55 1 6 0 0 0 15 48 1 6 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 19 51 1 0 0 0 0 23 56 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 10 44 1 1 0 0 0 24 57 1 6 0 0 0 25 58 1 0 0 0 0 26 59 1 1 0 0 0 27 60 1 0 0 0 0 28 61 1 1 0 0 0 29 62 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 12 45 1 6 0 0 0 7 43 1 0 0 0 0 6 42 1 0 0 0 0 30 63 1 0 0 0 0 32 64 1 0 0 0 0 34 65 1 0 0 0 0 38 67 1 0 0 0 0 35 66 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 M END > <DATABASE_ID> NP0043047 > <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])=C2OC([H])([H])OC2=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C26H28O15/c27-8-26(35)9-37-25(23(26)34)36-7-17-20(31)21(32)22(33)24(41-17)40-12-2-3-13(14(28)6-12)19(30)18(29)11-1-4-15-16(5-11)39-10-38-15/h1-6,17,20-25,27-28,31-35H,7-10H2/t17-,20-,21+,22-,23+,24-,25-,26+/m1/s1 > <INCHI_KEY> UKNTYQKWEWJIOV-SRGOXDEGSA-N > <FORMULA> C26H28O15 > <MOLECULAR_WEIGHT> 580.495 > <EXACT_MASS> 580.142820202 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 53.80519773622181 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-(2H-1,3-benzodioxol-5-yl)-2-(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)ethane-1,2-dione > <ALOGPS_LOGP> -0.21 > <JCHEM_LOGP> -0.6337378003333335 > <ALOGPS_LOGS> -2.57 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.701744158628824 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.686245786942137 > <JCHEM_PKA_STRONGEST_BASIC> -3.1423790163389214 > <JCHEM_POLAR_SURFACE_AREA> 231.12999999999997 > <JCHEM_REFRACTIVITY> 130.61610000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.55e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-(2H-1,3-benzodioxol-5-yl)-2-(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)ethane-1,2-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043047 (sophodibenzoside H)RDKit 3D 69 73 0 0 0 0 0 0 0 0999 V2000 4.1016 -1.3549 -1.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 -2.1780 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 -2.0989 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 -3.0100 0.9021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 -0.9665 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 0.0949 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 1.1310 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 1.1000 2.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3817 2.1065 2.7038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 1.9387 2.5269 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4601 2.4029 1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 2.1903 1.0250 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2038 2.5636 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 1.9014 -1.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8195 0.6457 -1.8260 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9691 -0.2990 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 -1.0847 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 -1.2850 -2.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0034 -1.5426 -2.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -2.4662 -2.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 -2.6543 -4.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 0.0753 -2.7962 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2610 -0.0056 -4.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 3.0336 2.0221 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0764 2.8073 1.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 2.6802 3.4513 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9092 3.5647 4.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 2.7778 3.6187 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3876 2.3303 4.9406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 0.0712 2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 -0.9607 2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 -1.9479 3.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 -3.2323 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -3.2627 -3.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 -4.2017 -4.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 -5.0909 -3.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -5.0692 -2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 -4.1573 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -6.0240 -1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -6.6842 -3.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -6.0618 -4.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 0.1437 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 1.9537 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 0.8775 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0861 1.1280 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2551 2.3714 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0215 3.6348 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7887 0.7876 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 -2.0231 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 -0.5432 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -1.8879 -3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 -3.3911 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -2.2977 -2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 -3.4260 -4.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 0.7267 -2.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -0.7151 -4.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4969 4.1027 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4851 3.2411 2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 1.6730 3.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 3.3989 5.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 3.8270 3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 2.3481 4.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 0.0617 3.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 -2.5897 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -2.5440 -3.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2525 -4.2288 -5.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 -4.1791 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 -6.6713 -3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 -7.7262 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 13 14 1 0 15 16 1 0 16 17 1 0 8 7 1 0 17 18 1 0 7 6 2 0 18 19 1 1 6 5 1 0 22 23 1 0 5 31 2 0 31 30 1 0 30 8 2 0 18 20 1 0 5 3 1 0 18 22 1 0 3 2 1 0 2 33 1 0 8 9 1 0 20 21 1 0 31 32 1 0 22 15 1 0 3 4 2 0 15 14 1 0 2 1 2 0 10 28 1 0 28 26 1 0 34 33 2 0 26 24 1 0 33 38 1 0 38 37 2 0 24 12 1 0 36 35 2 0 35 34 1 0 36 37 1 0 12 11 1 0 11 10 1 0 24 25 1 0 26 27 1 0 37 39 1 0 39 40 1 0 40 41 1 0 41 36 1 0 12 13 1 0 10 9 1 0 22 55 1 6 15 48 1 6 17 49 1 0 17 50 1 0 19 51 1 0 23 56 1 0 20 52 1 0 20 53 1 0 21 54 1 0 10 44 1 1 24 57 1 6 25 58 1 0 26 59 1 1 27 60 1 0 28 61 1 1 29 62 1 0 13 46 1 0 13 47 1 0 12 45 1 6 7 43 1 0 6 42 1 0 30 63 1 0 32 64 1 0 34 65 1 0 38 67 1 0 35 66 1 0 40 68 1 0 40 69 1 0 M END PDB for NP0043047 (sophodibenzoside H)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 4.102 -1.355 -1.832 0.00 0.00 O+0 HETATM 2 C UNK 0 3.380 -2.178 -1.282 0.00 0.00 C+0 HETATM 3 C UNK 0 3.221 -2.099 0.217 0.00 0.00 C+0 HETATM 4 O UNK 0 3.680 -3.010 0.902 0.00 0.00 O+0 HETATM 5 C UNK 0 2.499 -0.967 0.847 0.00 0.00 C+0 HETATM 6 C UNK 0 1.993 0.095 0.084 0.00 0.00 C+0 HETATM 7 C UNK 0 1.286 1.131 0.704 0.00 0.00 C+0 HETATM 8 C UNK 0 1.069 1.100 2.081 0.00 0.00 C+0 HETATM 9 O UNK 0 0.382 2.107 2.704 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.040 1.939 2.527 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.460 2.403 1.244 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.867 2.190 1.025 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.204 2.564 -0.428 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.335 1.901 -1.352 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.820 0.646 -1.826 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.969 -0.299 -0.753 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.777 -1.085 -0.731 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.401 -1.285 -2.186 0.00 0.00 C+0 HETATM 19 O UNK 0 0.003 -1.543 -2.324 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.156 -2.466 -2.813 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.655 -2.654 -4.147 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.761 0.075 -2.796 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.261 -0.006 -4.136 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.673 3.034 2.022 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.076 2.807 1.880 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.247 2.680 3.451 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.909 3.565 4.370 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.730 2.778 3.619 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.388 2.330 4.941 0.00 0.00 O+0 HETATM 30 C UNK 0 1.594 0.071 2.856 0.00 0.00 C+0 HETATM 31 C UNK 0 2.299 -0.961 2.238 0.00 0.00 C+0 HETATM 32 O UNK 0 2.760 -1.948 3.070 0.00 0.00 O+0 HETATM 33 C UNK 0 2.662 -3.232 -2.045 0.00 0.00 C+0 HETATM 34 C UNK 0 2.821 -3.263 -3.450 0.00 0.00 C+0 HETATM 35 C UNK 0 2.137 -4.202 -4.230 0.00 0.00 C+0 HETATM 36 C UNK 0 1.311 -5.091 -3.579 0.00 0.00 C+0 HETATM 37 C UNK 0 1.159 -5.069 -2.212 0.00 0.00 C+0 HETATM 38 C UNK 0 1.819 -4.157 -1.414 0.00 0.00 C+0 HETATM 39 O UNK 0 0.295 -6.024 -1.773 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.035 -6.684 -3.013 0.00 0.00 C+0 HETATM 41 O UNK 0 0.565 -6.062 -4.168 0.00 0.00 O+0 HETATM 42 H UNK 0 2.131 0.144 -0.994 0.00 0.00 H+0 HETATM 43 H UNK 0 0.897 1.954 0.108 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.300 0.878 2.658 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.086 1.128 1.176 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.255 2.371 -0.671 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.022 3.635 -0.570 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.789 0.788 -2.317 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.965 -2.023 -0.200 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.005 -0.543 -0.175 0.00 0.00 H+0 HETATM 51 H UNK 0 0.108 -1.888 -3.236 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.953 -3.391 -2.263 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.237 -2.298 -2.855 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.128 -3.426 -4.513 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.880 0.727 -2.840 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.761 -0.715 -4.587 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.497 4.103 1.848 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.485 3.241 2.657 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.597 1.673 3.712 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.483 3.399 5.235 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.415 3.827 3.554 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.411 2.348 4.983 0.00 0.00 H+0 HETATM 63 H UNK 0 1.453 0.062 3.932 0.00 0.00 H+0 HETATM 64 H UNK 0 3.281 -2.590 2.538 0.00 0.00 H+0 HETATM 65 H UNK 0 3.478 -2.544 -3.940 0.00 0.00 H+0 HETATM 66 H UNK 0 2.252 -4.229 -5.308 0.00 0.00 H+0 HETATM 67 H UNK 0 1.664 -4.179 -0.341 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.124 -6.671 -3.136 0.00 0.00 H+0 HETATM 69 H UNK 0 0.301 -7.726 -2.958 0.00 0.00 H+0 CONECT 1 2 CONECT 2 3 33 1 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 6 31 3 CONECT 6 7 5 42 CONECT 7 8 6 43 CONECT 8 7 30 9 CONECT 9 8 10 CONECT 10 28 11 9 44 CONECT 11 12 10 CONECT 12 24 11 13 45 CONECT 13 14 12 46 47 CONECT 14 13 15 CONECT 15 16 22 14 48 CONECT 16 15 17 CONECT 17 16 18 49 50 CONECT 18 17 19 20 22 CONECT 19 18 51 CONECT 20 18 21 52 53 CONECT 21 20 54 CONECT 22 23 18 15 55 CONECT 23 22 56 CONECT 24 26 12 25 57 CONECT 25 24 58 CONECT 26 28 24 27 59 CONECT 27 26 60 CONECT 28 29 10 26 61 CONECT 29 28 62 CONECT 30 31 8 63 CONECT 31 5 30 32 CONECT 32 31 64 CONECT 33 2 34 38 CONECT 34 33 35 65 CONECT 35 36 34 66 CONECT 36 35 37 41 CONECT 37 38 36 39 CONECT 38 33 37 67 CONECT 39 37 40 CONECT 40 39 41 68 69 CONECT 41 40 36 CONECT 42 6 CONECT 43 7 CONECT 44 10 CONECT 45 12 CONECT 46 13 CONECT 47 13 CONECT 48 15 CONECT 49 17 CONECT 50 17 CONECT 51 19 CONECT 52 20 CONECT 53 20 CONECT 54 21 CONECT 55 22 CONECT 56 23 CONECT 57 24 CONECT 58 25 CONECT 59 26 CONECT 60 27 CONECT 61 28 CONECT 62 29 CONECT 63 30 CONECT 64 32 CONECT 65 34 CONECT 66 35 CONECT 67 38 CONECT 68 40 CONECT 69 40 MASTER 0 0 0 0 0 0 0 0 69 0 146 0 END SMILES for NP0043047 (sophodibenzoside H)[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])=C2OC([H])([H])OC2=C1[H] INCHI for NP0043047 (sophodibenzoside H)InChI=1S/C26H28O15/c27-8-26(35)9-37-25(23(26)34)36-7-17-20(31)21(32)22(33)24(41-17)40-12-2-3-13(14(28)6-12)19(30)18(29)11-1-4-15-16(5-11)39-10-38-15/h1-6,17,20-25,27-28,31-35H,7-10H2/t17-,20-,21+,22-,23+,24-,25-,26+/m1/s1 3D Structure for NP0043047 (sophodibenzoside H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H28O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 580.4950 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 580.14282 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 1-(2H-1,3-benzodioxol-5-yl)-2-(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)ethane-1,2-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 1-(2H-1,3-benzodioxol-5-yl)-2-(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)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])=C2OC([H])([H])OC2=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H28O15/c27-8-26(35)9-37-25(23(26)34)36-7-17-20(31)21(32)22(33)24(41-17)40-12-2-3-13(14(28)6-12)19(30)18(29)11-1-4-15-16(5-11)39-10-38-15/h1-6,17,20-25,27-28,31-35H,7-10H2/t17-,20-,21+,22-,23+,24-,25-,26+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UKNTYQKWEWJIOV-SRGOXDEGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|