Showing NP-Card for quercusnin B (NP0042828)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:23:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042828 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | quercusnin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | quercusnin B is found in Quercus crispula. quercusnin B was first documented in 2014 (Omar, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042828 (quercusnin B)Mrv1652306212102233D 83 90 0 0 0 0 999 V2000 1.8498 -1.3118 2.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 -1.3377 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 -0.2453 0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 0.9567 0.7593 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2066 1.1871 0.7793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6056 1.8484 -0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 3.2028 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 3.9167 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 3.6394 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 3.2943 -2.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 3.5341 -3.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 3.1558 -5.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 4.1527 -3.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0506 4.4052 -4.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 4.5202 -2.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 5.1228 -2.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 4.2746 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 4.7654 0.1322 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4950 6.0014 0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 5.9964 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 6.9157 2.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 4.6649 2.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 4.1827 3.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1762 2.8818 3.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 2.1060 2.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3269 2.6248 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0887 1.8462 0.8692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 3.9104 1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 0.7942 3.5343 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5085 0.9003 4.8191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 2.1119 4.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 2.4849 5.9693 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 -0.5182 2.8348 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9417 -1.5809 3.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -0.6560 2.2869 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3737 -0.1349 3.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -0.0365 0.8820 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7001 -1.0770 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2558 -1.1038 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -0.9608 -1.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1751 -1.0362 -2.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 -0.1167 -3.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5353 0.1934 -4.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 1.1358 -5.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 -0.4309 -4.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 -0.1080 -5.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -1.3873 -3.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 -1.9875 -3.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -1.7160 -2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -2.8024 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 -2.6315 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -3.7624 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -5.0466 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 -6.1561 1.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 -5.2287 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 -6.4844 -1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -4.1322 -1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 -4.3783 -3.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 0.9713 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 1.7793 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 1.8740 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 2.8259 -2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9338 2.5149 -5.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5883 4.0702 -5.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1381 5.2003 -3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 4.9929 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 6.8310 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 4.7793 4.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 2.3397 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 0.7268 3.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 -0.7397 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 -1.3077 4.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 -1.7330 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 -0.6371 3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 0.2688 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 0.3779 -3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 1.1070 -5.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 -0.6633 -4.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -2.8908 -2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 -3.6220 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 -5.8827 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 -7.0872 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -5.3551 -3.0741 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 73 1 6 0 0 0 23 68 1 0 0 0 0 18 66 1 6 0 0 0 19 67 1 0 0 0 0 29 70 1 1 0 0 0 10 62 1 0 0 0 0 27 69 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 71 1 6 0 0 0 37 75 1 6 0 0 0 5 61 1 1 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 42 76 1 0 0 0 0 52 80 1 0 0 0 0 34 72 1 0 0 0 0 36 74 1 0 0 0 0 44 77 1 0 0 0 0 46 78 1 0 0 0 0 48 79 1 0 0 0 0 58 83 1 0 0 0 0 56 82 1 0 0 0 0 54 81 1 0 0 0 0 M END 3D MOL for NP0042828 (quercusnin B)RDKit 3D 83 90 0 0 0 0 0 0 0 0999 V2000 1.8498 -1.3118 2.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 -1.3377 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 -0.2453 0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 0.9567 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 1.1871 0.7793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6056 1.8484 -0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 3.2028 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 3.9167 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 3.6394 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 3.2943 -2.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 3.5341 -3.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 3.1558 -5.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 4.1527 -3.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0506 4.4052 -4.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 4.5202 -2.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 5.1228 -2.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 4.2746 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 4.7654 0.1322 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4950 6.0014 0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 5.9964 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 6.9157 2.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 4.6649 2.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 4.1827 3.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1762 2.8818 3.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 2.1060 2.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3269 2.6248 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0887 1.8462 0.8692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 3.9104 1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 0.7942 3.5343 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5085 0.9003 4.8191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 2.1119 4.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 2.4849 5.9693 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 -0.5182 2.8348 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9417 -1.5809 3.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -0.6560 2.2869 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3737 -0.1349 3.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -0.0365 0.8820 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7001 -1.0770 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2558 -1.1038 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -0.9608 -1.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1751 -1.0362 -2.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 -0.1167 -3.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5353 0.1934 -4.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 1.1358 -5.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 -0.4309 -4.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 -0.1080 -5.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -1.3873 -3.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 -1.9875 -3.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -1.7160 -2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -2.8024 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 -2.6315 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -3.7624 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -5.0466 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 -6.1561 1.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 -5.2287 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 -6.4844 -1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -4.1322 -1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 -4.3783 -3.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 0.9713 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 1.7793 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 1.8740 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 2.8259 -2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9338 2.5149 -5.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5883 4.0702 -5.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1381 5.2003 -3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 4.9929 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 6.8310 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 4.7793 4.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 2.3397 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 0.7268 3.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 -0.7397 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 -1.3077 4.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 -1.7330 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 -0.6371 3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 0.2688 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 0.3779 -3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 1.1070 -5.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 -0.6633 -4.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -2.8908 -2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 -3.6220 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 -5.8827 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 -7.0872 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -5.3551 -3.0741 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 73 1 6 23 68 1 0 18 66 1 6 19 67 1 0 29 70 1 1 10 62 1 0 27 69 1 0 16 65 1 0 14 64 1 0 12 63 1 0 33 71 1 6 37 75 1 6 5 61 1 1 4 59 1 0 4 60 1 0 42 76 1 0 52 80 1 0 34 72 1 0 36 74 1 0 44 77 1 0 46 78 1 0 48 79 1 0 58 83 1 0 56 82 1 0 54 81 1 0 M END 3D SDF for NP0042828 (quercusnin B)Mrv1652306212102233D 83 90 0 0 0 0 999 V2000 1.8498 -1.3118 2.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 -1.3377 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 -0.2453 0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 0.9567 0.7593 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2066 1.1871 0.7793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6056 1.8484 -0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 3.2028 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 3.9167 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 3.6394 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 3.2943 -2.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 3.5341 -3.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 3.1558 -5.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 4.1527 -3.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0506 4.4052 -4.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 4.5202 -2.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 5.1228 -2.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 4.2746 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 4.7654 0.1322 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4950 6.0014 0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 5.9964 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 6.9157 2.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 4.6649 2.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 4.1827 3.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1762 2.8818 3.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 2.1060 2.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3269 2.6248 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0887 1.8462 0.8692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 3.9104 1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 0.7942 3.5343 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5085 0.9003 4.8191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 2.1119 4.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 2.4849 5.9693 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 -0.5182 2.8348 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9417 -1.5809 3.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -0.6560 2.2869 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3737 -0.1349 3.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -0.0365 0.8820 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7001 -1.0770 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2558 -1.1038 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -0.9608 -1.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1751 -1.0362 -2.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 -0.1167 -3.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5353 0.1934 -4.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 1.1358 -5.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 -0.4309 -4.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 -0.1080 -5.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -1.3873 -3.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 -1.9875 -3.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -1.7160 -2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -2.8024 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 -2.6315 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -3.7624 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -5.0466 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 -6.1561 1.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 -5.2287 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 -6.4844 -1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -4.1322 -1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 -4.3783 -3.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 0.9713 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 1.7793 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 1.8740 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 2.8259 -2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9338 2.5149 -5.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5883 4.0702 -5.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1381 5.2003 -3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 4.9929 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 6.8310 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 4.7793 4.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 2.3397 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 0.7268 3.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 -0.7397 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 -1.3077 4.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 -1.7330 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 -0.6371 3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 0.2688 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 0.3779 -3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 1.1070 -5.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 -0.6633 -4.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -2.8908 -2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 -3.6220 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 -5.8827 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 -7.0872 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -5.3551 -3.0741 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 73 1 6 0 0 0 23 68 1 0 0 0 0 18 66 1 6 0 0 0 19 67 1 0 0 0 0 29 70 1 1 0 0 0 10 62 1 0 0 0 0 27 69 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 71 1 6 0 0 0 37 75 1 6 0 0 0 5 61 1 1 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 42 76 1 0 0 0 0 52 80 1 0 0 0 0 34 72 1 0 0 0 0 36 74 1 0 0 0 0 44 77 1 0 0 0 0 46 78 1 0 0 0 0 48 79 1 0 0 0 0 58 83 1 0 0 0 0 56 82 1 0 0 0 0 54 81 1 0 0 0 0 M END > <DATABASE_ID> NP0042828 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C3=C([H])C4=C1[C@]([H])(OC4=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])OC(=O)C4=C([H])C(O[H])=C(O[H])C(O[H])=C4C4=C(O[H])C(O[H])=C(O[H])C([H])=C4C(=O)OC([H])([H])[C@@]1([H])OC(=O)C1=C(C(O[H])=C(O[H])C(O[H])=C1[H])[C@]2([H])N([H])C3=O > <INCHI_IDENTIFIER> InChI=1S/C36H25NO21/c38-11-2-8-15(25(45)21(11)41)16-9(3-12(39)22(42)26(16)46)36(54)57-30-14(5-55-33(8)51)56-34(52)10-4-13(40)23(43)27(47)18(10)20-17-6(32(50)37-20)1-7-19(24(17)44)31(58-35(7)53)29(49)28(30)48/h1-4,14,20,28-31,38-49H,5H2,(H,37,50)/t14-,20-,28+,29-,30-,31+/m1/s1 > <INCHI_KEY> OSZURGQBTBMRMI-DWJZYDENSA-N > <FORMULA> C36H25NO21 > <MOLECULAR_WEIGHT> 807.582 > <EXACT_MASS> 807.091906829 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 71.31189537060908 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <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-12,15,30,35-tetraoxa-3-azaoctacyclo[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> 2.13 > <JCHEM_LOGP> 0.5370392793333331 > <ALOGPS_LOGS> -2.21 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.495124557965423 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.915933349428195 > <JCHEM_PKA_STRONGEST_BASIC> -6.053695895771033 > <JCHEM_POLAR_SURFACE_AREA> 377.06000000000006 > <JCHEM_REFRACTIVITY> 185.55810000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.00e+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-12,15,30,35-tetraoxa-3-azaoctacyclo[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 NP0042828 (quercusnin B)RDKit 3D 83 90 0 0 0 0 0 0 0 0999 V2000 1.8498 -1.3118 2.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 -1.3377 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 -0.2453 0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 0.9567 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 1.1871 0.7793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6056 1.8484 -0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 3.2028 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 3.9167 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 3.6394 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 3.2943 -2.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 3.5341 -3.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 3.1558 -5.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 4.1527 -3.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0506 4.4052 -4.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 4.5202 -2.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 5.1228 -2.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 4.2746 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 4.7654 0.1322 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4950 6.0014 0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 5.9964 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 6.9157 2.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 4.6649 2.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 4.1827 3.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1762 2.8818 3.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 2.1060 2.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3269 2.6248 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0887 1.8462 0.8692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 3.9104 1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 0.7942 3.5343 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5085 0.9003 4.8191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 2.1119 4.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 2.4849 5.9693 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 -0.5182 2.8348 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9417 -1.5809 3.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -0.6560 2.2869 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3737 -0.1349 3.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -0.0365 0.8820 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7001 -1.0770 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2558 -1.1038 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -0.9608 -1.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1751 -1.0362 -2.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 -0.1167 -3.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5353 0.1934 -4.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 1.1358 -5.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 -0.4309 -4.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 -0.1080 -5.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -1.3873 -3.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 -1.9875 -3.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -1.7160 -2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -2.8024 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 -2.6315 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -3.7624 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -5.0466 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 -6.1561 1.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 -5.2287 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 -6.4844 -1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -4.1322 -1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 -4.3783 -3.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 0.9713 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 1.7793 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 1.8740 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 2.8259 -2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9338 2.5149 -5.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5883 4.0702 -5.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1381 5.2003 -3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 4.9929 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 6.8310 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 4.7793 4.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 2.3397 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 0.7268 3.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 -0.7397 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 -1.3077 4.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 -1.7330 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 -0.6371 3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 0.2688 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 0.3779 -3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 1.1070 -5.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 -0.6633 -4.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -2.8908 -2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 -3.6220 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 -5.8827 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 -7.0872 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -5.3551 -3.0741 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 73 1 6 23 68 1 0 18 66 1 6 19 67 1 0 29 70 1 1 10 62 1 0 27 69 1 0 16 65 1 0 14 64 1 0 12 63 1 0 33 71 1 6 37 75 1 6 5 61 1 1 4 59 1 0 4 60 1 0 42 76 1 0 52 80 1 0 34 72 1 0 36 74 1 0 44 77 1 0 46 78 1 0 48 79 1 0 58 83 1 0 56 82 1 0 54 81 1 0 M END PDB for NP0042828 (quercusnin B)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 1.850 -1.312 2.086 0.00 0.00 O+0 HETATM 2 C UNK 0 1.837 -1.338 0.861 0.00 0.00 C+0 HETATM 3 O UNK 0 1.723 -0.245 0.071 0.00 0.00 O+0 HETATM 4 C UNK 0 1.325 0.957 0.759 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.207 1.187 0.779 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.606 1.848 -0.454 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.558 3.203 -0.450 0.00 0.00 C+0 HETATM 8 O UNK 0 0.040 3.917 0.326 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.483 3.639 -1.511 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.101 3.294 -2.823 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.967 3.534 -3.875 0.00 0.00 C+0 HETATM 12 O UNK 0 -1.679 3.156 -5.154 0.00 0.00 O+0 HETATM 13 C UNK 0 -3.181 4.153 -3.630 0.00 0.00 C+0 HETATM 14 O UNK 0 -4.051 4.405 -4.657 0.00 0.00 O+0 HETATM 15 C UNK 0 -3.547 4.520 -2.335 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.766 5.123 -2.165 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.716 4.275 -1.230 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.162 4.765 0.132 0.00 0.00 C+0 HETATM 19 N UNK 0 -2.495 6.001 0.473 0.00 0.00 N+0 HETATM 20 C UNK 0 -1.941 5.996 1.729 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.379 6.916 2.287 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.188 4.665 2.291 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.791 4.183 3.523 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.176 2.882 3.786 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.919 2.106 2.898 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.327 2.625 1.675 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.089 1.846 0.869 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.922 3.910 1.350 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.190 0.794 3.534 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.509 0.900 4.819 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.910 2.112 4.992 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.294 2.485 5.969 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.767 -0.518 2.835 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.942 -1.581 3.806 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.318 -0.656 2.287 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.374 -0.135 3.220 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.164 -0.037 0.882 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.700 -1.077 -0.023 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.256 -1.104 -1.253 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.442 -0.961 -1.495 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.175 -1.036 -2.273 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.444 -0.117 -3.312 0.00 0.00 C+0 HETATM 43 C UNK 0 0.535 0.193 -4.238 0.00 0.00 C+0 HETATM 44 O UNK 0 0.295 1.136 -5.199 0.00 0.00 O+0 HETATM 45 C UNK 0 1.766 -0.431 -4.172 0.00 0.00 C+0 HETATM 46 O UNK 0 2.716 -0.108 -5.104 0.00 0.00 O+0 HETATM 47 C UNK 0 2.026 -1.387 -3.191 0.00 0.00 C+0 HETATM 48 O UNK 0 3.261 -1.988 -3.278 0.00 0.00 O+0 HETATM 49 C UNK 0 1.070 -1.716 -2.200 0.00 0.00 C+0 HETATM 50 C UNK 0 1.369 -2.802 -1.232 0.00 0.00 C+0 HETATM 51 C UNK 0 1.792 -2.632 0.113 0.00 0.00 C+0 HETATM 52 C UNK 0 2.102 -3.762 0.914 0.00 0.00 C+0 HETATM 53 C UNK 0 1.995 -5.047 0.403 0.00 0.00 C+0 HETATM 54 O UNK 0 2.280 -6.156 1.144 0.00 0.00 O+0 HETATM 55 C UNK 0 1.581 -5.229 -0.902 0.00 0.00 C+0 HETATM 56 O UNK 0 1.473 -6.484 -1.433 0.00 0.00 O+0 HETATM 57 C UNK 0 1.277 -4.132 -1.702 0.00 0.00 C+0 HETATM 58 O UNK 0 0.907 -4.378 -3.002 0.00 0.00 O+0 HETATM 59 H UNK 0 1.722 0.971 1.781 0.00 0.00 H+0 HETATM 60 H UNK 0 1.821 1.779 0.233 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.424 1.874 1.602 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.136 2.826 -2.998 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.934 2.515 -5.136 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.588 4.070 -5.455 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.138 5.200 -3.071 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.235 4.993 0.133 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.481 6.831 -0.105 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.220 4.779 4.224 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.395 2.340 0.087 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.256 0.727 3.785 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.472 -0.740 2.025 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.410 -1.308 4.582 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.111 -1.733 2.221 0.00 0.00 H+0 HETATM 74 H UNK 0 0.464 -0.637 3.103 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.152 0.269 0.528 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.411 0.378 -3.367 0.00 0.00 H+0 HETATM 77 H UNK 0 1.105 1.107 -5.758 0.00 0.00 H+0 HETATM 78 H UNK 0 3.488 -0.663 -4.862 0.00 0.00 H+0 HETATM 79 H UNK 0 3.178 -2.891 -2.921 0.00 0.00 H+0 HETATM 80 H UNK 0 2.413 -3.622 1.948 0.00 0.00 H+0 HETATM 81 H UNK 0 2.506 -5.883 2.051 0.00 0.00 H+0 HETATM 82 H UNK 0 1.715 -7.087 -0.698 0.00 0.00 H+0 HETATM 83 H UNK 0 0.849 -5.355 -3.074 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 67 CONECT 20 19 22 21 CONECT 21 20 CONECT 22 20 28 23 CONECT 23 22 24 68 CONECT 24 25 31 23 CONECT 25 24 26 29 CONECT 26 25 28 27 CONECT 27 26 69 CONECT 28 18 22 26 CONECT 29 33 30 25 70 CONECT 30 31 29 CONECT 31 32 24 30 CONECT 32 31 CONECT 33 29 35 34 71 CONECT 34 33 72 CONECT 35 33 37 36 73 CONECT 36 35 74 CONECT 37 35 5 38 75 CONECT 38 39 37 CONECT 39 41 38 40 CONECT 40 39 CONECT 41 49 42 39 CONECT 42 41 43 76 CONECT 43 42 45 44 CONECT 44 43 77 CONECT 45 47 43 46 CONECT 46 45 78 CONECT 47 45 49 48 CONECT 48 47 79 CONECT 49 47 41 50 CONECT 50 57 51 49 CONECT 51 52 50 2 CONECT 52 53 51 80 CONECT 53 55 52 54 CONECT 54 53 81 CONECT 55 57 53 56 CONECT 56 55 82 CONECT 57 50 55 58 CONECT 58 57 83 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 19 CONECT 68 23 CONECT 69 27 CONECT 70 29 CONECT 71 33 CONECT 72 34 CONECT 73 35 CONECT 74 36 CONECT 75 37 CONECT 76 42 CONECT 77 44 CONECT 78 46 CONECT 79 48 CONECT 80 52 CONECT 81 54 CONECT 82 56 CONECT 83 58 MASTER 0 0 0 0 0 0 0 0 83 0 180 0 END SMILES for NP0042828 (quercusnin B)[H]OC1=C2C3=C([H])C4=C1[C@]([H])(OC4=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])OC(=O)C4=C([H])C(O[H])=C(O[H])C(O[H])=C4C4=C(O[H])C(O[H])=C(O[H])C([H])=C4C(=O)OC([H])([H])[C@@]1([H])OC(=O)C1=C(C(O[H])=C(O[H])C(O[H])=C1[H])[C@]2([H])N([H])C3=O INCHI for NP0042828 (quercusnin B)InChI=1S/C36H25NO21/c38-11-2-8-15(25(45)21(11)41)16-9(3-12(39)22(42)26(16)46)36(54)57-30-14(5-55-33(8)51)56-34(52)10-4-13(40)23(43)27(47)18(10)20-17-6(32(50)37-20)1-7-19(24(17)44)31(58-35(7)53)29(49)28(30)48/h1-4,14,20,28-31,38-49H,5H2,(H,37,50)/t14-,20-,28+,29-,30-,31+/m1/s1 3D Structure for NP0042828 (quercusnin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H25NO21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 807.5820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 807.09191 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-12,15,30,35-tetraoxa-3-azaoctacyclo[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-12,15,30,35-tetraoxa-3-azaoctacyclo[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=C2C3=C([H])C4=C1[C@]([H])(OC4=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])OC(=O)C4=C([H])C(O[H])=C(O[H])C(O[H])=C4C4=C(O[H])C(O[H])=C(O[H])C([H])=C4C(=O)OC([H])([H])[C@@]1([H])OC(=O)C1=C(C(O[H])=C(O[H])C(O[H])=C1[H])[C@]2([H])N([H])C3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H25NO21/c38-11-2-8-15(25(45)21(11)41)16-9(3-12(39)22(42)26(16)46)36(54)57-30-14(5-55-33(8)51)56-34(52)10-4-13(40)23(43)27(47)18(10)20-17-6(32(50)37-20)1-7-19(24(17)44)31(58-35(7)53)29(49)28(30)48/h1-4,14,20,28-31,38-49H,5H2,(H,37,50)/t14-,20-,28+,29-,30-,31+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OSZURGQBTBMRMI-DWJZYDENSA-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 |
|