Showing NP-Card for quercusnin A (NP0042827)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:23:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042827 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | quercusnin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | quercusnin A is found in Quercus crispula. It was first documented in 2014 (Omar, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042827 (quercusnin A)Mrv1652306212102233D 82 89 0 0 0 0 999 V2000 -2.2168 1.2408 -4.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 1.6263 -3.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 1.4468 -2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 0.4532 -2.3544 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3138 -0.5233 -1.1626 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3863 0.1057 -0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 -0.0004 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 -0.5484 -0.8929 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2512 0.6622 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8448 2.0061 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 2.7178 2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 4.0148 2.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 2.1083 3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 2.7954 4.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 0.7859 3.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 0.2472 4.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 0.0163 2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6142 -1.4065 1.9928 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8107 -1.4467 1.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 -2.5235 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7332 -2.8867 -0.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -3.1639 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -4.2673 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -4.5942 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 -3.8733 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -2.8563 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 -2.2043 2.6673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 -2.4735 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -4.3593 0.7707 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2884 -5.6272 0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 -5.7071 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -6.5536 -1.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 -3.4933 -0.1603 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8364 -3.4521 -1.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 -2.0764 0.3948 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8526 -2.1588 1.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 -0.9222 -0.6391 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5918 -1.2304 -1.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 -0.9404 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4462 -0.6723 -0.5124 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5401 -0.8795 -2.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 -2.0924 -3.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3445 -2.0751 -4.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5439 -3.2488 -5.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7575 -0.8756 -5.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3643 -0.8981 -6.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5579 0.3329 -4.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9995 1.4548 -5.3528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9530 0.3670 -3.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 1.6450 -2.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 2.2533 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3312 3.4588 -1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 4.0756 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 5.2458 -0.5961 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 3.5098 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7729 4.1505 -0.8652 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 2.3108 -2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1629 1.8550 -2.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 0.9840 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -0.1154 -3.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 -1.4027 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 2.4759 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 4.3110 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 3.6868 4.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 0.9777 4.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 -1.7693 2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 -4.8159 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -2.7250 2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 -4.5587 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -4.0196 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 -4.3502 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -1.7918 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 -1.5934 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 -0.0443 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4010 -3.0356 -3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9598 -2.9938 -6.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5364 0.0435 -6.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5595 2.2406 -4.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 3.9131 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1889 5.4868 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5369 3.5699 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1880 0.9752 -2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 29 33 1 0 0 0 0 18 17 1 0 0 0 0 33 35 1 0 0 0 0 28 18 1 0 0 0 0 35 37 1 0 0 0 0 17 9 2 0 0 0 0 37 5 1 0 0 0 0 18 19 1 0 0 0 0 5 4 1 0 0 0 0 9 10 1 0 0 0 0 4 3 1 0 0 0 0 19 20 1 0 0 0 0 10 11 2 0 0 0 0 45 47 1 0 0 0 0 20 22 1 0 0 0 0 47 49 2 0 0 0 0 11 13 1 0 0 0 0 49 41 1 0 0 0 0 25 24 2 0 0 0 0 41 42 2 0 0 0 0 13 15 2 0 0 0 0 42 43 1 0 0 0 0 43 45 2 0 0 0 0 17 15 1 0 0 0 0 22 28 1 0 0 0 0 50 57 2 0 0 0 0 20 21 2 0 0 0 0 57 55 1 0 0 0 0 25 26 1 0 0 0 0 55 53 2 0 0 0 0 31 32 2 0 0 0 0 53 52 1 0 0 0 0 26 28 2 0 0 0 0 52 51 2 0 0 0 0 50 51 1 0 0 0 0 49 50 1 0 0 0 0 26 27 1 0 0 0 0 41 39 1 0 0 0 0 51 2 1 0 0 0 0 15 16 1 0 0 0 0 39 38 1 0 0 0 0 37 38 1 0 0 0 0 22 23 2 0 0 0 0 39 40 2 0 0 0 0 3 2 1 0 0 0 0 13 14 1 0 0 0 0 2 1 2 0 0 0 0 5 6 1 0 0 0 0 24 31 1 0 0 0 0 33 34 1 0 0 0 0 11 12 1 0 0 0 0 35 36 1 0 0 0 0 31 30 1 0 0 0 0 43 44 1 0 0 0 0 9 7 1 0 0 0 0 45 46 1 0 0 0 0 30 29 1 0 0 0 0 47 48 1 0 0 0 0 7 6 1 0 0 0 0 57 58 1 0 0 0 0 29 25 1 0 0 0 0 55 56 1 0 0 0 0 7 8 2 0 0 0 0 53 54 1 0 0 0 0 23 24 1 0 0 0 0 35 72 1 1 0 0 0 23 67 1 0 0 0 0 18 66 1 1 0 0 0 29 69 1 1 0 0 0 10 62 1 0 0 0 0 27 68 1 0 0 0 0 16 65 1 0 0 0 0 14 64 1 0 0 0 0 12 63 1 0 0 0 0 33 70 1 6 0 0 0 37 74 1 1 0 0 0 5 61 1 6 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 42 75 1 0 0 0 0 52 79 1 0 0 0 0 34 71 1 0 0 0 0 36 73 1 0 0 0 0 44 76 1 0 0 0 0 46 77 1 0 0 0 0 48 78 1 0 0 0 0 58 82 1 0 0 0 0 56 81 1 0 0 0 0 54 80 1 0 0 0 0 M END 3D MOL for NP0042827 (quercusnin A)RDKit 3D 82 89 0 0 0 0 0 0 0 0999 V2000 -2.2168 1.2408 -4.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 1.6263 -3.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 1.4468 -2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 0.4532 -2.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 -0.5233 -1.1626 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3863 0.1057 -0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 -0.0004 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 -0.5484 -0.8929 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2512 0.6622 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8448 2.0061 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 2.7178 2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 4.0148 2.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 2.1083 3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 2.7954 4.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 0.7859 3.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 0.2472 4.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 0.0163 2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6142 -1.4065 1.9928 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8107 -1.4467 1.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 -2.5235 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7332 -2.8867 -0.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -3.1639 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -4.2673 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -4.5942 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 -3.8733 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -2.8563 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 -2.2043 2.6673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 -2.4735 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -4.3593 0.7707 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2884 -5.6272 0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 -5.7071 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -6.5536 -1.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 -3.4933 -0.1603 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8364 -3.4521 -1.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 -2.0764 0.3948 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8526 -2.1588 1.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 -0.9222 -0.6391 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5918 -1.2304 -1.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 -0.9404 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4462 -0.6723 -0.5124 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5401 -0.8795 -2.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 -2.0924 -3.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3445 -2.0751 -4.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5439 -3.2488 -5.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7575 -0.8756 -5.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3643 -0.8981 -6.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5579 0.3329 -4.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9995 1.4548 -5.3528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9530 0.3670 -3.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 1.6450 -2.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 2.2533 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3312 3.4588 -1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 4.0756 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 5.2458 -0.5961 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 3.5098 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7729 4.1505 -0.8652 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 2.3108 -2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1629 1.8550 -2.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 0.9840 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -0.1154 -3.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 -1.4027 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 2.4759 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 4.3110 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 3.6868 4.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 0.9777 4.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 -1.7693 2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 -4.8159 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -2.7250 2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 -4.5587 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -4.0196 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 -4.3502 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -1.7918 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 -1.5934 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 -0.0443 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4010 -3.0356 -3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9598 -2.9938 -6.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5364 0.0435 -6.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5595 2.2406 -4.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 3.9131 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1889 5.4868 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5369 3.5699 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1880 0.9752 -2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 29 33 1 0 18 17 1 0 33 35 1 0 28 18 1 0 35 37 1 0 17 9 2 0 37 5 1 0 18 19 1 0 5 4 1 0 9 10 1 0 4 3 1 0 19 20 1 0 10 11 2 0 45 47 1 0 20 22 1 0 47 49 2 0 11 13 1 0 49 41 1 0 25 24 2 0 41 42 2 0 13 15 2 0 42 43 1 0 43 45 2 0 17 15 1 0 22 28 1 0 50 57 2 0 20 21 2 0 57 55 1 0 25 26 1 0 55 53 2 0 31 32 2 0 53 52 1 0 26 28 2 0 52 51 2 0 50 51 1 0 49 50 1 0 26 27 1 0 41 39 1 0 51 2 1 0 15 16 1 0 39 38 1 0 37 38 1 0 22 23 2 0 39 40 2 0 3 2 1 0 13 14 1 0 2 1 2 0 5 6 1 0 24 31 1 0 33 34 1 0 11 12 1 0 35 36 1 0 31 30 1 0 43 44 1 0 9 7 1 0 45 46 1 0 30 29 1 0 47 48 1 0 7 6 1 0 57 58 1 0 29 25 1 0 55 56 1 0 7 8 2 0 53 54 1 0 23 24 1 0 35 72 1 1 23 67 1 0 18 66 1 1 29 69 1 1 10 62 1 0 27 68 1 0 16 65 1 0 14 64 1 0 12 63 1 0 33 70 1 6 37 74 1 1 5 61 1 6 4 59 1 0 4 60 1 0 42 75 1 0 52 79 1 0 34 71 1 0 36 73 1 0 44 76 1 0 46 77 1 0 48 78 1 0 58 82 1 0 56 81 1 0 54 80 1 0 M END 3D SDF for NP0042827 (quercusnin A)Mrv1652306212102233D 82 89 0 0 0 0 999 V2000 -2.2168 1.2408 -4.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 1.6263 -3.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 1.4468 -2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 0.4532 -2.3544 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3138 -0.5233 -1.1626 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3863 0.1057 -0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 -0.0004 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 -0.5484 -0.8929 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2512 0.6622 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8448 2.0061 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 2.7178 2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 4.0148 2.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 2.1083 3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 2.7954 4.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 0.7859 3.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 0.2472 4.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 0.0163 2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6142 -1.4065 1.9928 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8107 -1.4467 1.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 -2.5235 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7332 -2.8867 -0.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -3.1639 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -4.2673 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -4.5942 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 -3.8733 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -2.8563 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 -2.2043 2.6673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 -2.4735 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -4.3593 0.7707 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2884 -5.6272 0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 -5.7071 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -6.5536 -1.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 -3.4933 -0.1603 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8364 -3.4521 -1.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 -2.0764 0.3948 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8526 -2.1588 1.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 -0.9222 -0.6391 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5918 -1.2304 -1.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 -0.9404 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4462 -0.6723 -0.5124 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5401 -0.8795 -2.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 -2.0924 -3.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3445 -2.0751 -4.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5439 -3.2488 -5.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7575 -0.8756 -5.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3643 -0.8981 -6.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5579 0.3329 -4.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9995 1.4548 -5.3528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9530 0.3670 -3.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 1.6450 -2.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 2.2533 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3312 3.4588 -1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 4.0756 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 5.2458 -0.5961 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 3.5098 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7729 4.1505 -0.8652 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 2.3108 -2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1629 1.8550 -2.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 0.9840 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -0.1154 -3.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 -1.4027 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 2.4759 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 4.3110 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 3.6868 4.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 0.9777 4.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 -1.7693 2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 -4.8159 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -2.7250 2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 -4.5587 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -4.0196 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 -4.3502 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -1.7918 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31 32 2 0 0 0 0 53 52 1 0 0 0 0 26 28 2 0 0 0 0 52 51 2 0 0 0 0 50 51 1 0 0 0 0 49 50 1 0 0 0 0 26 27 1 0 0 0 0 41 39 1 0 0 0 0 51 2 1 0 0 0 0 15 16 1 0 0 0 0 39 38 1 0 0 0 0 37 38 1 0 0 0 0 22 23 2 0 0 0 0 39 40 2 0 0 0 0 3 2 1 0 0 0 0 13 14 1 0 0 0 0 2 1 2 0 0 0 0 5 6 1 0 0 0 0 24 31 1 0 0 0 0 33 34 1 0 0 0 0 11 12 1 0 0 0 0 35 36 1 0 0 0 0 31 30 1 0 0 0 0 43 44 1 0 0 0 0 9 7 1 0 0 0 0 45 46 1 0 0 0 0 30 29 1 0 0 0 0 47 48 1 0 0 0 0 7 6 1 0 0 0 0 57 58 1 0 0 0 0 29 25 1 0 0 0 0 55 56 1 0 0 0 0 7 8 2 0 0 0 0 53 54 1 0 0 0 0 23 24 1 0 0 0 0 35 72 1 1 0 0 0 23 67 1 0 0 0 0 18 66 1 1 0 0 0 29 69 1 1 0 0 0 10 62 1 0 0 0 0 27 68 1 0 0 0 0 16 65 1 0 0 0 0 14 64 1 0 0 0 0 12 63 1 0 0 0 0 33 70 1 6 0 0 0 37 74 1 1 0 0 0 5 61 1 6 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 42 75 1 0 0 0 0 52 79 1 0 0 0 0 34 71 1 0 0 0 0 36 73 1 0 0 0 0 44 76 1 0 0 0 0 46 77 1 0 0 0 0 48 78 1 0 0 0 0 58 82 1 0 0 0 0 56 81 1 0 0 0 0 54 80 1 0 0 0 0 M END > <DATABASE_ID> NP0042827 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C2=C(C(O[H])=C1O[H])[C@]1([H])OC(=O)C3=C([H])C4=C(C(O[H])=C13)[C@]([H])(OC4=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])OC(=O)C3=C([H])C(O[H])=C(O[H])C(O[H])=C3C3=C(O[H])C(O[H])=C(O[H])C([H])=C3C(=O)OC([H])([H])[C@@]1([H])OC2=O > <INCHI_IDENTIFIER> InChI=1S/C36H24O22/c37-11-2-8-15(24(44)20(11)40)16-9(3-12(38)21(41)25(16)45)36(53)56-29-14(5-54-32(8)49)55-33(50)10-4-13(39)22(42)26(46)19(10)30-17-6(34(51)57-30)1-7-18(23(17)43)31(58-35(7)52)28(48)27(29)47/h1-4,14,27-31,37-48H,5H2/t14-,27+,28-,29-,30-,31+/m1/s1 > <INCHI_KEY> PTEZCLBSJBUWFI-DVGSXXOXSA-N > <FORMULA> C36H24O22 > <MOLECULAR_WEIGHT> 808.566 > <EXACT_MASS> 808.075922413 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 71.847492845958 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 12 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-3,12,15,30,35-pentaoxaoctacyclo[35.3.1.0^{4,40}.0^{5,10}.0^{13,31}.0^{17,22}.0^{23,28}.0^{34,38}]hentetraconta-1(41),5(10),6,8,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone > <ALOGPS_LOGP> 2.39 > <JCHEM_LOGP> 1.266199883333333 > <ALOGPS_LOGS> -2.32 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 7.431582504318303 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.693764967901946 > <JCHEM_PKA_STRONGEST_BASIC> -6.053695895771033 > <JCHEM_POLAR_SURFACE_AREA> 374.26000000000005 > <JCHEM_REFRACTIVITY> 183.60830000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.86e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-3,12,15,30,35-pentaoxaoctacyclo[35.3.1.0^{4,40}.0^{5,10}.0^{13,31}.0^{17,22}.0^{23,28}.0^{34,38}]hentetraconta-1(41),5(10),6,8,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042827 (quercusnin A)RDKit 3D 82 89 0 0 0 0 0 0 0 0999 V2000 -2.2168 1.2408 -4.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 1.6263 -3.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 1.4468 -2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 0.4532 -2.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 -0.5233 -1.1626 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3863 0.1057 -0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 -0.0004 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 -0.5484 -0.8929 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2512 0.6622 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8448 2.0061 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 2.7178 2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 4.0148 2.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 2.1083 3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 2.7954 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3.5098 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7729 4.1505 -0.8652 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 2.3108 -2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1629 1.8550 -2.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 0.9840 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -0.1154 -3.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 -1.4027 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 2.4759 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 4.3110 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 3.6868 4.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 0.9777 4.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 -1.7693 2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 -4.8159 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -2.7250 2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 -4.5587 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -4.0196 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 -4.3502 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -1.7918 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 -1.5934 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 -0.0443 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4010 -3.0356 -3.1381 H 0 0 0 0 0 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67 1 0 18 66 1 1 29 69 1 1 10 62 1 0 27 68 1 0 16 65 1 0 14 64 1 0 12 63 1 0 33 70 1 6 37 74 1 1 5 61 1 6 4 59 1 0 4 60 1 0 42 75 1 0 52 79 1 0 34 71 1 0 36 73 1 0 44 76 1 0 46 77 1 0 48 78 1 0 58 82 1 0 56 81 1 0 54 80 1 0 M END PDB for NP0042827 (quercusnin A)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 -2.217 1.241 -4.258 0.00 0.00 O+0 HETATM 2 C UNK 0 -2.290 1.626 -3.107 0.00 0.00 C+0 HETATM 3 O UNK 0 -1.391 1.447 -2.109 0.00 0.00 O+0 HETATM 4 C UNK 0 -0.375 0.453 -2.354 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.314 -0.523 -1.163 0.00 0.00 C+0 HETATM 6 O UNK 0 0.386 0.106 -0.056 0.00 0.00 O+0 HETATM 7 C UNK 0 1.740 -0.000 -0.054 0.00 0.00 C+0 HETATM 8 O UNK 0 2.429 -0.548 -0.893 0.00 0.00 O+0 HETATM 9 C UNK 0 2.251 0.662 1.165 0.00 0.00 C+0 HETATM 10 C UNK 0 1.845 2.006 1.346 0.00 0.00 C+0 HETATM 11 C UNK 0 2.285 2.718 2.450 0.00 0.00 C+0 HETATM 12 O UNK 0 1.925 4.015 2.677 0.00 0.00 O+0 HETATM 13 C UNK 0 3.124 2.108 3.365 0.00 0.00 C+0 HETATM 14 O UNK 0 3.574 2.795 4.461 0.00 0.00 O+0 HETATM 15 C UNK 0 3.528 0.786 3.190 0.00 0.00 C+0 HETATM 16 O UNK 0 4.360 0.247 4.137 0.00 0.00 O+0 HETATM 17 C UNK 0 3.105 0.016 2.091 0.00 0.00 C+0 HETATM 18 C UNK 0 3.614 -1.407 1.993 0.00 0.00 C+0 HETATM 19 O UNK 0 4.811 -1.447 1.178 0.00 0.00 O+0 HETATM 20 C UNK 0 4.819 -2.523 0.340 0.00 0.00 C+0 HETATM 21 O UNK 0 5.733 -2.887 -0.372 0.00 0.00 O+0 HETATM 22 C UNK 0 3.517 -3.164 0.462 0.00 0.00 C+0 HETATM 23 C UNK 0 3.040 -4.267 -0.223 0.00 0.00 C+0 HETATM 24 C UNK 0 1.723 -4.594 0.045 0.00 0.00 C+0 HETATM 25 C UNK 0 0.915 -3.873 0.920 0.00 0.00 C+0 HETATM 26 C UNK 0 1.465 -2.856 1.683 0.00 0.00 C+0 HETATM 27 O UNK 0 0.799 -2.204 2.667 0.00 0.00 O+0 HETATM 28 C UNK 0 2.765 -2.474 1.404 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.486 -4.359 0.771 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.288 -5.627 0.082 0.00 0.00 O+0 HETATM 31 C UNK 0 0.952 -5.707 -0.492 0.00 0.00 C+0 HETATM 32 O UNK 0 1.330 -6.554 -1.273 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.390 -3.493 -0.160 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.836 -3.452 -1.483 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.663 -2.076 0.395 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.853 -2.159 1.203 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.724 -0.922 -0.639 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.592 -1.230 -1.749 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.898 -0.940 -1.566 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.446 -0.672 -0.512 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.540 -0.880 -2.887 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.728 -2.092 -3.567 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.345 -2.075 -4.805 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.544 -3.249 -5.468 0.00 0.00 O+0 HETATM 45 C UNK 0 -5.758 -0.876 -5.366 0.00 0.00 C+0 HETATM 46 O UNK 0 -6.364 -0.898 -6.593 0.00 0.00 O+0 HETATM 47 C UNK 0 -5.558 0.333 -4.696 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.000 1.455 -5.353 0.00 0.00 O+0 HETATM 49 C UNK 0 -4.953 0.367 -3.427 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.772 1.645 -2.693 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.496 2.253 -2.529 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.331 3.459 -1.827 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.440 4.076 -1.278 0.00 0.00 C+0 HETATM 54 O UNK 0 -4.286 5.246 -0.596 0.00 0.00 O+0 HETATM 55 C UNK 0 -5.698 3.510 -1.421 0.00 0.00 C+0 HETATM 56 O UNK 0 -6.773 4.151 -0.865 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.869 2.311 -2.115 0.00 0.00 C+0 HETATM 58 O UNK 0 -7.163 1.855 -2.183 0.00 0.00 O+0 HETATM 59 H UNK 0 0.574 0.984 -2.478 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.578 -0.115 -3.269 0.00 0.00 H+0 HETATM 61 H UNK 0 0.250 -1.403 -1.485 0.00 0.00 H+0 HETATM 62 H UNK 0 1.194 2.476 0.612 0.00 0.00 H+0 HETATM 63 H UNK 0 1.340 4.311 1.957 0.00 0.00 H+0 HETATM 64 H UNK 0 3.177 3.687 4.371 0.00 0.00 H+0 HETATM 65 H UNK 0 4.534 0.978 4.768 0.00 0.00 H+0 HETATM 66 H UNK 0 3.905 -1.769 2.987 0.00 0.00 H+0 HETATM 67 H UNK 0 3.647 -4.816 -0.934 0.00 0.00 H+0 HETATM 68 H UNK 0 0.036 -2.725 2.975 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.954 -4.559 1.740 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.348 -4.020 -0.265 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.925 -4.350 -1.860 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.899 -1.792 1.109 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.550 -1.593 0.805 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.126 -0.044 -0.111 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.401 -3.036 -3.138 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.960 -2.994 -6.318 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.536 0.044 -6.803 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.559 2.241 -4.981 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.351 3.913 -1.713 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.189 5.487 -0.300 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.537 3.570 -1.066 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.188 0.975 -2.600 0.00 0.00 H+0 CONECT 1 2 CONECT 2 51 3 1 CONECT 3 4 2 CONECT 4 5 3 59 60 CONECT 5 37 4 6 61 CONECT 6 5 7 CONECT 7 9 6 8 CONECT 8 7 CONECT 9 17 10 7 CONECT 10 9 11 62 CONECT 11 10 13 12 CONECT 12 11 63 CONECT 13 11 15 14 CONECT 14 13 64 CONECT 15 13 17 16 CONECT 16 15 65 CONECT 17 18 9 15 CONECT 18 17 28 19 66 CONECT 19 18 20 CONECT 20 19 22 21 CONECT 21 20 CONECT 22 20 28 23 CONECT 23 22 24 67 CONECT 24 25 31 23 CONECT 25 24 26 29 CONECT 26 25 28 27 CONECT 27 26 68 CONECT 28 18 22 26 CONECT 29 33 30 25 69 CONECT 30 31 29 CONECT 31 32 24 30 CONECT 32 31 CONECT 33 29 35 34 70 CONECT 34 33 71 CONECT 35 33 37 36 72 CONECT 36 35 73 CONECT 37 35 5 38 74 CONECT 38 39 37 CONECT 39 41 38 40 CONECT 40 39 CONECT 41 49 42 39 CONECT 42 41 43 75 CONECT 43 42 45 44 CONECT 44 43 76 CONECT 45 47 43 46 CONECT 46 45 77 CONECT 47 45 49 48 CONECT 48 47 78 CONECT 49 47 41 50 CONECT 50 57 51 49 CONECT 51 52 50 2 CONECT 52 53 51 79 CONECT 53 55 52 54 CONECT 54 53 80 CONECT 55 57 53 56 CONECT 56 55 81 CONECT 57 50 55 58 CONECT 58 57 82 CONECT 59 4 CONECT 60 4 CONECT 61 5 CONECT 62 10 CONECT 63 12 CONECT 64 14 CONECT 65 16 CONECT 66 18 CONECT 67 23 CONECT 68 27 CONECT 69 29 CONECT 70 33 CONECT 71 34 CONECT 72 35 CONECT 73 36 CONECT 74 37 CONECT 75 42 CONECT 76 44 CONECT 77 46 CONECT 78 48 CONECT 79 52 CONECT 80 54 CONECT 81 56 CONECT 82 58 MASTER 0 0 0 0 0 0 0 0 82 0 178 0 END SMILES for NP0042827 (quercusnin A)[H]OC1=C([H])C2=C(C(O[H])=C1O[H])[C@]1([H])OC(=O)C3=C([H])C4=C(C(O[H])=C13)[C@]([H])(OC4=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])OC(=O)C3=C([H])C(O[H])=C(O[H])C(O[H])=C3C3=C(O[H])C(O[H])=C(O[H])C([H])=C3C(=O)OC([H])([H])[C@@]1([H])OC2=O INCHI for NP0042827 (quercusnin A)InChI=1S/C36H24O22/c37-11-2-8-15(24(44)20(11)40)16-9(3-12(38)21(41)25(16)45)36(53)56-29-14(5-54-32(8)49)55-33(50)10-4-13(39)22(42)26(46)19(10)30-17-6(34(51)57-30)1-7-18(23(17)43)31(58-35(7)52)28(48)27(29)47/h1-4,14,27-31,37-48H,5H2/t14-,27+,28-,29-,30-,31+/m1/s1 3D Structure for NP0042827 (quercusnin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H24O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 808.5660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 808.07592 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-3,12,15,30,35-pentaoxaoctacyclo[35.3.1.0^{4,40}.0^{5,10}.0^{13,31}.0^{17,22}.0^{23,28}.0^{34,38}]hentetraconta-1(41),5(10),6,8,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-3,12,15,30,35-pentaoxaoctacyclo[35.3.1.0^{4,40}.0^{5,10}.0^{13,31}.0^{17,22}.0^{23,28}.0^{34,38}]hentetraconta-1(41),5(10),6,8,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C2=C(C(O[H])=C1O[H])[C@]1([H])OC(=O)C3=C([H])C4=C(C(O[H])=C13)[C@]([H])(OC4=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])OC(=O)C3=C([H])C(O[H])=C(O[H])C(O[H])=C3C3=C(O[H])C(O[H])=C(O[H])C([H])=C3C(=O)OC([H])([H])[C@@]1([H])OC2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H24O22/c37-11-2-8-15(24(44)20(11)40)16-9(3-12(38)21(41)25(16)45)36(53)56-29-14(5-54-32(8)49)55-33(50)10-4-13(39)22(42)26(46)19(10)30-17-6(34(51)57-30)1-7-18(23(17)43)31(58-35(7)52)28(48)27(29)47/h1-4,14,27-31,37-48H,5H2/t14-,27+,28-,29-,30-,31+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PTEZCLBSJBUWFI-DVGSXXOXSA-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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