Showing NP-Card for (-)-5'-Methoxyisolariciresinol 3alpha-O-beta-glucopyranoside (NP0138552)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 17:34:48 UTC | |||||||||||||||
Updated at | 2022-06-29 17:34:48 UTC | |||||||||||||||
NP-MRD ID | NP0138552 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | (-)-5'-Methoxyisolariciresinol 3alpha-O-beta-glucopyranoside | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0138552 ((-)-5'-Methoxyisolariciresinol 3alpha-O-beta-glucopyranoside)Mrv1652306292219342D 39 42 0 0 1 0 999 V2000 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 12 5 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 14 25 1 1 0 0 0 25 26 1 0 0 0 0 13 27 1 6 0 0 0 27 28 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 33 35 1 1 0 0 0 35 36 1 0 0 0 0 32 37 1 6 0 0 0 31 38 1 1 0 0 0 30 39 1 6 0 0 0 M END 3D MOL for NP0138552 ((-)-5'-Methoxyisolariciresinol 3alpha-O-beta-glucopyranoside)RDKit 3D 75 78 0 0 0 0 0 0 0 0999 V2000 -2.4989 -5.5418 -2.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 -4.4591 -2.8836 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 -3.2744 -2.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0415 -3.0413 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 -1.8178 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0631 -0.8217 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -1.0632 -2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8275 -2.2559 -2.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3836 -2.5618 -4.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 0.4442 -0.3140 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8234 1.4325 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 2.7365 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 3.7659 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 4.9914 -0.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7209 6.0228 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 3.3705 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6743 4.3082 -1.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9245 2.0564 -1.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0639 1.7778 -2.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5317 0.6021 -2.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9621 1.0802 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6642 0.3627 1.1664 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7283 0.6719 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 -0.1924 1.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 0.0475 1.5648 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7578 0.5582 0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0862 0.6351 1.0027 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8961 1.5575 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4214 2.8444 0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 -0.7514 0.9314 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4886 -0.9827 2.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 -1.7254 0.9688 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8733 -1.7385 -0.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6047 -1.2185 2.0537 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2584 -1.0204 3.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1398 -0.9152 1.7796 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6307 -0.6944 3.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 -1.8635 3.7852 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2801 -1.5285 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 -5.2834 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9086 -6.2106 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 -6.2132 -3.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 -3.7632 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -0.2840 -2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 -3.4285 -4.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 0.8404 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 3.0140 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 6.4787 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 5.9204 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 6.9255 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4921 5.2776 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6708 0.5682 -2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1314 -0.3444 -2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 0.5077 -3.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1752 0.0507 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 1.1870 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 1.6975 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 0.5592 2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 0.8364 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 1.0026 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 1.1662 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9593 1.5568 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2657 3.1112 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3683 -0.8930 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 -1.8802 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 -2.7608 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 -2.5518 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7617 -1.9662 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 -0.3166 3.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3430 -1.6790 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 -0.1910 3.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 0.0619 3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 -1.7052 4.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0571 -0.7294 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 -2.3593 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 15 14 1 0 14 13 1 0 13 12 2 0 12 11 1 0 11 21 2 0 21 18 1 0 18 19 1 0 19 20 1 0 18 16 2 0 16 17 1 0 11 10 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 27 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 22 36 1 0 36 37 1 0 37 38 1 0 36 39 1 0 39 5 1 0 5 4 2 0 4 3 1 0 3 2 1 0 2 1 1 0 3 8 2 0 8 9 1 0 8 7 1 0 7 6 2 0 16 13 1 0 6 10 1 0 34 25 1 0 6 5 1 0 15 48 1 0 15 49 1 0 15 50 1 0 12 47 1 0 21 55 1 0 20 52 1 0 20 53 1 0 20 54 1 0 17 51 1 0 10 46 1 6 22 56 1 1 23 57 1 0 23 58 1 0 25 59 1 1 27 60 1 1 28 61 1 0 28 62 1 0 29 63 1 0 30 64 1 6 31 65 1 0 32 66 1 1 33 67 1 0 34 68 1 1 35 69 1 0 36 70 1 1 37 71 1 0 37 72 1 0 38 73 1 0 39 74 1 0 39 75 1 0 4 43 1 0 1 40 1 0 1 41 1 0 1 42 1 0 9 45 1 0 7 44 1 0 M END 3D SDF for NP0138552 ((-)-5'-Methoxyisolariciresinol 3alpha-O-beta-glucopyranoside)Mrv1652306292219342D 39 42 0 0 1 0 999 V2000 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 12 5 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 14 25 1 1 0 0 0 25 26 1 0 0 0 0 13 27 1 6 0 0 0 27 28 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 33 35 1 1 0 0 0 35 36 1 0 0 0 0 32 37 1 6 0 0 0 31 38 1 1 0 0 0 30 39 1 6 0 0 0 M END > <DATABASE_ID> NP0138552 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC(=CC(OC)=C1O)[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)CC2=CC(OC)=C(O)C=C12 > <INCHI_IDENTIFIER> InChI=1S/C27H36O12/c1-35-18-5-12-4-14(9-28)16(11-38-27-26(34)25(33)24(32)21(10-29)39-27)22(15(12)8-17(18)30)13-6-19(36-2)23(31)20(7-13)37-3/h5-8,14,16,21-22,24-34H,4,9-11H2,1-3H3/t14-,16-,21-,22-,24-,25+,26-,27-/m1/s1 > <INCHI_KEY> VCXIGTOXXVZNAE-KIJHUKDCSA-N > <FORMULA> C27H36O12 > <MOLECULAR_WEIGHT> 552.573 > <EXACT_MASS> 552.220676599 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 56.74511044685526 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R,4S,5S,6R)-2-{[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <ALOGPS_LOGP> 0.39 > <JCHEM_LOGP> -0.14806857566666654 > <ALOGPS_LOGS> -3.15 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.30541773411675 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.402031037921928 > <JCHEM_PKA_STRONGEST_BASIC> -2.603693167012194 > <JCHEM_POLAR_SURFACE_AREA> 187.76 > <JCHEM_REFRACTIVITY> 136.7491 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.94e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R,4S,5S,6R)-2-{[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0138552 ((-)-5'-Methoxyisolariciresinol 3alpha-O-beta-glucopyranoside)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 0.000 -9.240 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 0.000 -7.700 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 8.002 -0.000 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 0.000 1.540 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -1.334 -5.390 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 8 CONECT 4 3 5 CONECT 5 4 6 12 CONECT 6 5 7 CONECT 7 6 8 10 CONECT 8 7 3 9 CONECT 9 8 CONECT 10 7 11 CONECT 11 10 CONECT 12 5 13 21 CONECT 13 12 14 27 CONECT 14 13 15 25 CONECT 15 14 16 CONECT 16 15 17 21 CONECT 17 16 18 CONECT 18 17 19 23 CONECT 19 18 20 22 CONECT 20 19 21 CONECT 21 20 12 16 CONECT 22 19 CONECT 23 18 24 CONECT 24 23 CONECT 25 14 26 CONECT 26 25 CONECT 27 13 28 CONECT 28 27 29 CONECT 29 28 30 34 CONECT 30 29 31 39 CONECT 31 30 32 38 CONECT 32 31 33 37 CONECT 33 32 34 35 CONECT 34 33 29 CONECT 35 33 36 CONECT 36 35 CONECT 37 32 CONECT 38 31 CONECT 39 30 MASTER 0 0 0 0 0 0 0 0 39 0 84 0 END SMILES for NP0138552 ((-)-5'-Methoxyisolariciresinol 3alpha-O-beta-glucopyranoside)COC1=CC(=CC(OC)=C1O)[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)CC2=CC(OC)=C(O)C=C12 INCHI for NP0138552 ((-)-5'-Methoxyisolariciresinol 3alpha-O-beta-glucopyranoside)InChI=1S/C27H36O12/c1-35-18-5-12-4-14(9-28)16(11-38-27-26(34)25(33)24(32)21(10-29)39-27)22(15(12)8-17(18)30)13-6-19(36-2)23(31)20(7-13)37-3/h5-8,14,16,21-22,24-34H,4,9-11H2,1-3H3/t14-,16-,21-,22-,24-,25+,26-,27-/m1/s1 3D Structure for NP0138552 ((-)-5'-Methoxyisolariciresinol 3alpha-O-beta-glucopyranoside) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C27H36O12 | |||||||||||||||
Average Mass | 552.5730 Da | |||||||||||||||
Monoisotopic Mass | 552.22068 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | 143236-03-7 | |||||||||||||||
SMILES | COC1=CC(=CC(OC)=C1O)[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)CC2=CC(OC)=C(O)C=C12 | |||||||||||||||
InChI Identifier | InChI=1S/C27H36O12/c1-35-18-5-12-4-14(9-28)16(11-38-27-26(34)25(33)24(32)21(10-29)39-27)22(15(12)8-17(18)30)13-6-19(36-2)23(31)20(7-13)37-3/h5-8,14,16,21-22,24-34H,4,9-11H2,1-3H3/t14-,16-,21-,22-,24-,25+,26-,27-/m1/s1 | |||||||||||||||
InChI Key | VCXIGTOXXVZNAE-KIJHUKDCSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
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Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
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 | Not Available |