Showing NP-Card for Secoisolariciresin-4-yl beta-D-glucopyranoside (NP0025459)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:34:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025459 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Secoisolariciresin-4-yl beta-D-glucopyranoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Secoisolariciresin-4-yl beta-D-glucopyranoside is found in Antidesma membranaceum and Balanophora japonica. It was first documented in 2001 (Buske, A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside)Mrv1652306192119343D 73 75 0 0 0 0 999 V2000 1.4161 3.0660 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 2.2984 0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 1.9200 1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 2.2163 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 1.7420 2.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 2.0571 3.0822 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1542 0.8267 3.2554 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6017 1.3078 3.4566 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0885 1.9631 2.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 -0.2574 2.1336 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9022 -1.4778 2.3699 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7560 -1.9667 3.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1835 0.2686 0.6923 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6009 -0.6546 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4414 -1.3164 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 -2.1710 -2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 -2.3541 -2.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 -3.2242 -3.2244 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 -2.5387 -4.4547 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7849 -2.7925 -5.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -2.1849 -6.6741 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7743 -2.4912 -7.5446 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0348 -3.8961 -7.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 -2.7192 -7.3076 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0384 -2.0195 -8.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -2.5248 -6.3422 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0888 -3.1422 -6.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 -3.1106 -4.9686 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7036 -2.7962 -4.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 -1.7168 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -1.9932 -1.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -1.4180 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 -0.8575 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 0.9951 3.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 0.6949 3.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 1.1547 2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 0.8393 2.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 4.0218 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 3.2832 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 2.5001 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 2.8075 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 2.6997 3.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5719 2.6755 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 0.3460 4.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6494 2.0172 4.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 0.4774 3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0028 2.2367 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -0.6311 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 -2.2977 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9563 -1.2282 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -2.3459 3.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 1.2432 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 0.4246 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 -1.1768 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 -2.6943 -2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 -1.4541 -4.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -1.0954 -6.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 -2.0100 -7.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 -2.1413 -8.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 -4.1739 -6.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -3.7837 -7.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 -2.3422 -8.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -1.4585 -6.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 -3.1531 -6.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 -4.2049 -5.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 -2.9087 -3.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -1.7810 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 -1.7333 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -0.3278 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -0.3342 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.6396 4.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 0.1113 4.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 1.3091 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 26 27 1 0 0 0 0 14 13 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 10 13 1 0 0 0 0 28 29 1 0 0 0 0 5 34 1 0 0 0 0 34 35 2 0 0 0 0 28 19 1 0 0 0 0 35 36 1 0 0 0 0 30 17 2 0 0 0 0 36 3 2 0 0 0 0 28 26 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 5 1 0 0 0 0 16 15 2 0 0 0 0 10 11 1 0 0 0 0 24 26 1 0 0 0 0 30 31 1 0 0 0 0 14 33 2 0 0 0 0 31 32 1 0 0 0 0 17 18 1 0 0 0 0 33 30 1 0 0 0 0 7 8 1 0 0 0 0 14 15 1 0 0 0 0 8 9 1 0 0 0 0 24 21 1 0 0 0 0 11 12 1 0 0 0 0 21 20 1 0 0 0 0 3 2 1 0 0 0 0 20 19 1 0 0 0 0 36 37 1 0 0 0 0 2 1 1 0 0 0 0 24 25 1 0 0 0 0 22 23 1 0 0 0 0 17 16 1 0 0 0 0 21 22 1 0 0 0 0 19 18 1 0 0 0 0 19 56 1 1 0 0 0 24 61 1 6 0 0 0 25 62 1 0 0 0 0 26 63 1 1 0 0 0 27 64 1 0 0 0 0 28 65 1 6 0 0 0 29 66 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 21 57 1 1 0 0 0 16 55 1 0 0 0 0 33 70 1 0 0 0 0 15 54 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 1 0 0 0 10 48 1 6 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 4 41 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 12 51 1 0 0 0 0 37 73 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 23 60 1 0 0 0 0 M END 3D MOL for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside)RDKit 3D 73 75 0 0 0 0 0 0 0 0999 V2000 1.4161 3.0660 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 2.2984 0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 1.9200 1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 2.2163 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 1.7420 2.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 2.0571 3.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 0.8267 3.2554 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6017 1.3078 3.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0885 1.9631 2.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 -0.2574 2.1336 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9022 -1.4778 2.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 -1.9667 3.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1835 0.2686 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 -0.6546 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4414 -1.3164 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 -2.1710 -2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 -2.3541 -2.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 -3.2242 -3.2244 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 -2.5387 -4.4547 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7849 -2.7925 -5.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -2.1849 -6.6741 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7743 -2.4912 -7.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 -3.8961 -7.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 -2.7192 -7.3076 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0384 -2.0195 -8.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -2.5248 -6.3422 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0888 -3.1422 -6.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 -3.1106 -4.9686 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7036 -2.7962 -4.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 -1.7168 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -1.9932 -1.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -1.4180 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 -0.8575 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 0.9951 3.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 0.6949 3.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 1.1547 2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 0.8393 2.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 4.0218 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 3.2832 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 2.5001 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 2.8075 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 2.6997 3.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5719 2.6755 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 0.3460 4.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6494 2.0172 4.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 0.4774 3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0028 2.2367 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -0.6311 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 -2.2977 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9563 -1.2282 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -2.3459 3.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 1.2432 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 0.4246 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 -1.1768 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 -2.6943 -2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 -1.4541 -4.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -1.0954 -6.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 -2.0100 -7.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 -2.1413 -8.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 -4.1739 -6.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -3.7837 -7.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 -2.3422 -8.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -1.4585 -6.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 -3.1531 -6.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 -4.2049 -5.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 -2.9087 -3.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -1.7810 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 -1.7333 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -0.3278 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -0.3342 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.6396 4.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 0.1113 4.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 1.3091 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 26 27 1 0 14 13 1 0 6 7 1 0 7 10 1 0 10 13 1 0 28 29 1 0 5 34 1 0 34 35 2 0 28 19 1 0 35 36 1 0 30 17 2 0 36 3 2 0 28 26 1 0 3 4 1 0 4 5 2 0 6 5 1 0 16 15 2 0 10 11 1 0 24 26 1 0 30 31 1 0 14 33 2 0 31 32 1 0 17 18 1 0 33 30 1 0 7 8 1 0 14 15 1 0 8 9 1 0 24 21 1 0 11 12 1 0 21 20 1 0 3 2 1 0 20 19 1 0 36 37 1 0 2 1 1 0 24 25 1 0 22 23 1 0 17 16 1 0 21 22 1 0 19 18 1 0 19 56 1 1 24 61 1 6 25 62 1 0 26 63 1 1 27 64 1 0 28 65 1 6 29 66 1 0 22 58 1 0 22 59 1 0 21 57 1 1 16 55 1 0 33 70 1 0 15 54 1 0 6 42 1 0 6 43 1 0 7 44 1 1 10 48 1 6 13 52 1 0 13 53 1 0 34 71 1 0 35 72 1 0 4 41 1 0 11 49 1 0 11 50 1 0 32 67 1 0 32 68 1 0 32 69 1 0 8 45 1 0 8 46 1 0 9 47 1 0 12 51 1 0 37 73 1 0 1 38 1 0 1 39 1 0 1 40 1 0 23 60 1 0 M END 3D SDF for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside)Mrv1652306192119343D 73 75 0 0 0 0 999 V2000 1.4161 3.0660 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 2.2984 0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 1.9200 1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 2.2163 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 1.7420 2.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 2.0571 3.0822 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1542 0.8267 3.2554 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6017 1.3078 3.4566 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0885 1.9631 2.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 -0.2574 2.1336 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9022 -1.4778 2.3699 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7560 -1.9667 3.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1835 0.2686 0.6923 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6009 -0.6546 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4414 -1.3164 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 -2.1710 -2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 -2.3541 -2.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 -3.2242 -3.2244 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 -2.5387 -4.4547 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7849 -2.7925 -5.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -2.1849 -6.6741 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7743 -2.4912 -7.5446 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0348 -3.8961 -7.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 -2.7192 -7.3076 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0384 -2.0195 -8.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -2.5248 -6.3422 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0888 -3.1422 -6.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 -3.1106 -4.9686 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7036 -2.7962 -4.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 -1.7168 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -1.9932 -1.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -1.4180 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 -0.8575 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 0.9951 3.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 0.6949 3.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 1.1547 2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 0.8393 2.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 4.0218 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 3.2832 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 2.5001 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 2.8075 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 2.6997 3.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5719 2.6755 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 0.3460 4.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6494 2.0172 4.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 0.4774 3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0028 2.2367 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -0.6311 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 -2.2977 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9563 -1.2282 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -2.3459 3.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 1.2432 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 0.4246 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 -1.1768 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 -2.6943 -2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 -1.4541 -4.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -1.0954 -6.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 -2.0100 -7.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 -2.1413 -8.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 -4.1739 -6.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -3.7837 -7.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 -2.3422 -8.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -1.4585 -6.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 -3.1531 -6.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 -4.2049 -5.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 -2.9087 -3.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -1.7810 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 -1.7333 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -0.3278 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -0.3342 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.6396 4.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 0.1113 4.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 1.3091 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 26 27 1 0 0 0 0 14 13 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 10 13 1 0 0 0 0 28 29 1 0 0 0 0 5 34 1 0 0 0 0 34 35 2 0 0 0 0 28 19 1 0 0 0 0 35 36 1 0 0 0 0 30 17 2 0 0 0 0 36 3 2 0 0 0 0 28 26 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 5 1 0 0 0 0 16 15 2 0 0 0 0 10 11 1 0 0 0 0 24 26 1 0 0 0 0 30 31 1 0 0 0 0 14 33 2 0 0 0 0 31 32 1 0 0 0 0 17 18 1 0 0 0 0 33 30 1 0 0 0 0 7 8 1 0 0 0 0 14 15 1 0 0 0 0 8 9 1 0 0 0 0 24 21 1 0 0 0 0 11 12 1 0 0 0 0 21 20 1 0 0 0 0 3 2 1 0 0 0 0 20 19 1 0 0 0 0 36 37 1 0 0 0 0 2 1 1 0 0 0 0 24 25 1 0 0 0 0 22 23 1 0 0 0 0 17 16 1 0 0 0 0 21 22 1 0 0 0 0 19 18 1 0 0 0 0 19 56 1 1 0 0 0 24 61 1 6 0 0 0 25 62 1 0 0 0 0 26 63 1 1 0 0 0 27 64 1 0 0 0 0 28 65 1 6 0 0 0 29 66 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 21 57 1 1 0 0 0 16 55 1 0 0 0 0 33 70 1 0 0 0 0 15 54 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 1 0 0 0 10 48 1 6 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 4 41 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 12 51 1 0 0 0 0 37 73 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 23 60 1 0 0 0 0 M END > <DATABASE_ID> NP0025459 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(C([H])([H])O[H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)30)7-16(11-27)17(12-28)8-15-4-6-19(21(10-15)35-2)36-26-25(33)24(32)23(31)22(13-29)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3/t16-,17+,22+,23+,24-,25+,26+/m0/s1 > <INCHI_KEY> PCWPSOCJBMEHGK-TYBIPXHESA-N > <FORMULA> C26H36O11 > <MOLECULAR_WEIGHT> 524.563 > <EXACT_MASS> 524.225761979 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 73 > <JCHEM_AVERAGE_POLARIZABILITY> 53.781608111511936 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4S,5S,6R)-2-{4-[(2S,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <ALOGPS_LOGP> 0.52 > <JCHEM_LOGP> 0.06479298933333391 > <ALOGPS_LOGS> -3.28 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.204022262380924 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.25921960180354 > <JCHEM_PKA_STRONGEST_BASIC> -2.603209193350369 > <JCHEM_POLAR_SURFACE_AREA> 178.52999999999997 > <JCHEM_REFRACTIVITY> 131.43140000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.77e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4S,5S,6R)-2-{4-[(2S,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside)RDKit 3D 73 75 0 0 0 0 0 0 0 0999 V2000 1.4161 3.0660 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 2.2984 0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 1.9200 1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 2.2163 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 1.7420 2.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 2.0571 3.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 0.8267 3.2554 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6017 1.3078 3.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0885 1.9631 2.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 -0.2574 2.1336 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9022 -1.4778 2.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 -1.9667 3.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1835 0.2686 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 -0.6546 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4414 -1.3164 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 -2.1710 -2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 -2.3541 -2.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 -3.2242 -3.2244 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 -2.5387 -4.4547 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7849 -2.7925 -5.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -2.1849 -6.6741 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7743 -2.4912 -7.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 -3.8961 -7.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 -2.7192 -7.3076 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0384 -2.0195 -8.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -2.5248 -6.3422 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0888 -3.1422 -6.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 -3.1106 -4.9686 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7036 -2.7962 -4.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 -1.7168 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -1.9932 -1.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -1.4180 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 -0.8575 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 0.9951 3.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 0.6949 3.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 1.1547 2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 0.8393 2.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 4.0218 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 3.2832 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 2.5001 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 2.8075 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 2.6997 3.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5719 2.6755 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 0.3460 4.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6494 2.0172 4.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 0.4774 3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0028 2.2367 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -0.6311 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 -2.2977 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9563 -1.2282 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -2.3459 3.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 1.2432 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 0.4246 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 -1.1768 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 -2.6943 -2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 -1.4541 -4.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -1.0954 -6.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 -2.0100 -7.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 -2.1413 -8.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 -4.1739 -6.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -3.7837 -7.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 -2.3422 -8.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -1.4585 -6.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 -3.1531 -6.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 -4.2049 -5.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 -2.9087 -3.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -1.7810 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 -1.7333 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -0.3278 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -0.3342 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.6396 4.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 0.1113 4.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 1.3091 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 26 27 1 0 14 13 1 0 6 7 1 0 7 10 1 0 10 13 1 0 28 29 1 0 5 34 1 0 34 35 2 0 28 19 1 0 35 36 1 0 30 17 2 0 36 3 2 0 28 26 1 0 3 4 1 0 4 5 2 0 6 5 1 0 16 15 2 0 10 11 1 0 24 26 1 0 30 31 1 0 14 33 2 0 31 32 1 0 17 18 1 0 33 30 1 0 7 8 1 0 14 15 1 0 8 9 1 0 24 21 1 0 11 12 1 0 21 20 1 0 3 2 1 0 20 19 1 0 36 37 1 0 2 1 1 0 24 25 1 0 22 23 1 0 17 16 1 0 21 22 1 0 19 18 1 0 19 56 1 1 24 61 1 6 25 62 1 0 26 63 1 1 27 64 1 0 28 65 1 6 29 66 1 0 22 58 1 0 22 59 1 0 21 57 1 1 16 55 1 0 33 70 1 0 15 54 1 0 6 42 1 0 6 43 1 0 7 44 1 1 10 48 1 6 13 52 1 0 13 53 1 0 34 71 1 0 35 72 1 0 4 41 1 0 11 49 1 0 11 50 1 0 32 67 1 0 32 68 1 0 32 69 1 0 8 45 1 0 8 46 1 0 9 47 1 0 12 51 1 0 37 73 1 0 1 38 1 0 1 39 1 0 1 40 1 0 23 60 1 0 M END PDB for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 1.416 3.066 -0.490 0.00 0.00 C+0 HETATM 2 O UNK 0 2.059 2.298 0.522 0.00 0.00 O+0 HETATM 3 C UNK 0 1.285 1.920 1.589 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.066 2.216 1.775 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.754 1.742 2.908 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.225 2.057 3.082 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.154 0.827 3.255 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.602 1.308 3.457 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.088 1.963 2.295 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.991 -0.257 2.134 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.902 -1.478 2.370 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.756 -1.967 3.699 0.00 0.00 O+0 HETATM 13 C UNK 0 -3.184 0.269 0.692 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.601 -0.655 -0.361 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.441 -1.316 -1.265 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.905 -2.171 -2.226 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.524 -2.354 -2.291 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.024 -3.224 -3.224 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.733 -2.539 -4.455 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.785 -2.793 -5.391 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.549 -2.185 -6.674 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.774 -2.491 -7.545 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.035 -3.896 -7.564 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.256 -2.719 -7.308 0.00 0.00 C+0 HETATM 25 O UNK 0 0.038 -2.019 -8.521 0.00 0.00 O+0 HETATM 26 C UNK 0 0.914 -2.525 -6.342 0.00 0.00 C+0 HETATM 27 O UNK 0 2.089 -3.142 -6.893 0.00 0.00 O+0 HETATM 28 C UNK 0 0.603 -3.111 -4.969 0.00 0.00 C+0 HETATM 29 O UNK 0 1.704 -2.796 -4.098 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.661 -1.717 -1.390 0.00 0.00 C+0 HETATM 31 O UNK 0 0.674 -1.993 -1.538 0.00 0.00 O+0 HETATM 32 C UNK 0 1.560 -1.418 -0.582 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.210 -0.858 -0.436 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.058 0.995 3.870 0.00 0.00 C+0 HETATM 35 C UNK 0 1.291 0.695 3.690 0.00 0.00 C+0 HETATM 36 C UNK 0 1.945 1.155 2.555 0.00 0.00 C+0 HETATM 37 O UNK 0 3.267 0.839 2.397 0.00 0.00 O+0 HETATM 38 H UNK 0 1.059 4.022 -0.093 0.00 0.00 H+0 HETATM 39 H UNK 0 2.158 3.283 -1.265 0.00 0.00 H+0 HETATM 40 H UNK 0 0.603 2.500 -0.957 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.614 2.808 1.048 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.314 2.700 3.969 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.572 2.676 2.246 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.866 0.346 4.201 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.649 2.017 4.290 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.272 0.477 3.697 0.00 0.00 H+0 HETATM 47 H UNK 0 -6.003 2.237 2.489 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.964 -0.631 2.239 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.658 -2.298 1.686 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.956 -1.228 2.215 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.862 -2.346 3.764 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.706 1.243 0.552 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.249 0.425 0.487 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.520 -1.177 -1.223 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.557 -2.694 -2.920 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.634 -1.454 -4.296 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.487 -1.095 -6.553 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.664 -2.010 -7.124 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.647 -2.141 -8.573 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.033 -4.174 -6.628 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.351 -3.784 -7.555 0.00 0.00 H+0 HETATM 62 H UNK 0 0.923 -2.342 -8.790 0.00 0.00 H+0 HETATM 63 H UNK 0 1.159 -1.458 -6.255 0.00 0.00 H+0 HETATM 64 H UNK 0 2.736 -3.153 -6.158 0.00 0.00 H+0 HETATM 65 H UNK 0 0.556 -4.205 -5.027 0.00 0.00 H+0 HETATM 66 H UNK 0 1.369 -2.909 -3.182 0.00 0.00 H+0 HETATM 67 H UNK 0 2.569 -1.781 -0.804 0.00 0.00 H+0 HETATM 68 H UNK 0 1.309 -1.733 0.436 0.00 0.00 H+0 HETATM 69 H UNK 0 1.573 -0.328 -0.672 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.575 -0.334 0.272 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.561 0.640 4.766 0.00 0.00 H+0 HETATM 72 H UNK 0 1.831 0.111 4.430 0.00 0.00 H+0 HETATM 73 H UNK 0 3.544 1.309 1.586 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 3 1 CONECT 3 36 4 2 CONECT 4 3 5 41 CONECT 5 34 4 6 CONECT 6 7 5 42 43 CONECT 7 6 10 8 44 CONECT 8 7 9 45 46 CONECT 9 8 47 CONECT 10 7 13 11 48 CONECT 11 10 12 49 50 CONECT 12 11 51 CONECT 13 14 10 52 53 CONECT 14 13 33 15 CONECT 15 16 14 54 CONECT 16 15 17 55 CONECT 17 30 18 16 CONECT 18 17 19 CONECT 19 28 20 18 56 CONECT 20 21 19 CONECT 21 24 20 22 57 CONECT 22 23 21 58 59 CONECT 23 22 60 CONECT 24 26 21 25 61 CONECT 25 24 62 CONECT 26 27 28 24 63 CONECT 27 26 64 CONECT 28 29 19 26 65 CONECT 29 28 66 CONECT 30 17 31 33 CONECT 31 30 32 CONECT 32 31 67 68 69 CONECT 33 14 30 70 CONECT 34 5 35 71 CONECT 35 34 36 72 CONECT 36 35 3 37 CONECT 37 36 73 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 4 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 8 CONECT 46 8 CONECT 47 9 CONECT 48 10 CONECT 49 11 CONECT 50 11 CONECT 51 12 CONECT 52 13 CONECT 53 13 CONECT 54 15 CONECT 55 16 CONECT 56 19 CONECT 57 21 CONECT 58 22 CONECT 59 22 CONECT 60 23 CONECT 61 24 CONECT 62 25 CONECT 63 26 CONECT 64 27 CONECT 65 28 CONECT 66 29 CONECT 67 32 CONECT 68 32 CONECT 69 32 CONECT 70 33 CONECT 71 34 CONECT 72 35 CONECT 73 37 MASTER 0 0 0 0 0 0 0 0 73 0 150 0 END SMILES for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside)[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(C([H])([H])O[H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H] INCHI for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside)InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)30)7-16(11-27)17(12-28)8-15-4-6-19(21(10-15)35-2)36-26-25(33)24(32)23(31)22(13-29)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3/t16-,17+,22+,23+,24-,25+,26+/m0/s1 3D Structure for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H36O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 524.5630 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 524.22576 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4S,5S,6R)-2-{4-[(2S,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4S,5S,6R)-2-{4-[(2S,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(C([H])([H])O[H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)30)7-16(11-27)17(12-28)8-15-4-6-19(21(10-15)35-2)36-26-25(33)24(32)23(31)22(13-29)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3/t16-,17+,22+,23+,24-,25+,26+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PCWPSOCJBMEHGK-TYBIPXHESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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