Showing NP-Card for Complanatoside B (NP0138569)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 17:35:37 UTC | |||||||||||||||
Updated at | 2022-06-29 17:35:37 UTC | |||||||||||||||
NP-MRD ID | NP0138569 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Complanatoside B | |||||||||||||||
Description | Complanatoside B is found in Astragalus complanatus. | |||||||||||||||
Structure | MOL for NP0138569 (Complanatoside B)Mrv1652306292219352D 53 58 0 0 1 0 999 V2000 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 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 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -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 1.4289 -0.0000 0.0000 O 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 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 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 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 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 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7550 -2.5519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3070 -3.1650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8945 -3.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -3.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9795 -2.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -1.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0642 -3.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9265 -1.7450 0.0000 O 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 2.8579 0.8250 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 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -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 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 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 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 18 23 1 6 0 0 0 17 24 1 1 0 0 0 16 25 1 6 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 1 0 0 0 31 32 1 0 0 0 0 28 33 1 6 0 0 0 27 34 1 6 0 0 0 10 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 38 41 1 0 0 0 0 42 41 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 42 47 1 0 0 0 0 46 48 1 1 0 0 0 48 49 1 0 0 0 0 45 50 1 6 0 0 0 44 51 1 1 0 0 0 43 52 1 6 0 0 0 5 53 1 0 0 0 0 M END 3D MOL for NP0138569 (Complanatoside B)RDKit 3D 93 98 0 0 0 0 0 0 0 0999 V2000 -0.9105 9.6684 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 8.5491 -0.4026 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 7.2421 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 6.9197 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 5.6065 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 5.3322 -1.7735 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 4.5841 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 3.2696 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 2.9672 -1.6859 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 2.2574 -1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 0.9277 -1.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 0.1723 -0.1847 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1237 -0.8783 0.3308 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 -2.1465 -0.0047 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1556 -3.0299 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 -4.3412 -0.3665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -2.4172 -1.2375 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2134 -3.3740 -1.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 -1.2107 -1.8517 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0386 -0.5977 -2.8056 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 -0.2714 -0.6860 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7018 -1.0717 0.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 -0.6185 0.6841 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1205 -0.3472 2.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0683 -1.1597 2.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9924 -1.4965 1.4221 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8927 -0.4795 1.1581 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7014 -2.8222 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7825 -3.8137 1.9148 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9775 -1.6434 0.2849 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5584 -1.3566 -0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 2.6048 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 1.7079 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 2.1509 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7301 1.3378 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 0.0395 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -0.7197 0.5800 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 -2.0496 0.2012 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2441 -2.7914 1.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 -3.0151 1.7604 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1169 -1.8086 2.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4173 -2.0656 2.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4626 -3.5794 0.7462 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7418 -4.9056 0.9516 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 -3.3383 -0.6771 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0397 -3.3079 -1.5819 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2953 -2.0241 -0.7062 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8112 -1.8296 -2.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 -0.4065 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 0.4306 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7589 3.8957 -0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 4.8808 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 6.1983 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 10.6164 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 9.7703 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 9.5172 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 7.7504 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0781 6.0981 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 0.8846 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 -2.5837 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 -2.6476 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 -3.0828 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 -4.9035 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 -2.8726 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 -4.2873 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8136 -1.4844 -2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6005 -0.2325 -3.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 0.5500 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1708 0.2979 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6237 -0.6148 3.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6694 -2.1195 2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4711 -0.3697 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4729 -2.6882 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2349 -3.0722 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5784 -4.3520 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6170 -2.6896 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5758 -2.1719 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 3.1644 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 1.7422 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2602 -2.5207 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4440 -3.7995 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0058 -0.8885 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5389 -1.6030 3.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0378 -1.6559 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4339 -3.0166 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1787 -5.2999 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 -4.1507 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4976 -4.1742 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 -1.1894 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8004 -2.6731 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -1.4127 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 -0.0259 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 6.3655 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 26 30 1 0 30 31 1 0 10 32 2 0 32 51 1 0 51 52 1 0 52 53 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 40 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 36 49 1 0 49 50 2 0 53 3 1 0 50 33 1 0 52 7 1 0 47 38 1 0 21 12 1 0 30 23 1 0 1 54 1 0 1 55 1 0 1 56 1 0 4 57 1 0 6 58 1 0 12 59 1 1 14 60 1 1 15 61 1 0 15 62 1 0 16 63 1 0 17 64 1 6 18 65 1 0 19 66 1 6 20 67 1 0 21 68 1 6 23 69 1 6 25 70 1 0 25 71 1 0 27 72 1 0 28 73 1 0 28 74 1 0 29 75 1 0 30 76 1 6 31 77 1 0 53 93 1 0 34 78 1 0 35 79 1 0 38 80 1 6 40 81 1 1 41 82 1 0 41 83 1 0 42 84 1 0 43 85 1 6 44 86 1 0 45 87 1 6 46 88 1 0 47 89 1 1 48 90 1 0 49 91 1 0 50 92 1 0 M END 3D SDF for NP0138569 (Complanatoside B)Mrv1652306292219352D 53 58 0 0 1 0 999 V2000 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 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 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -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 1.4289 -0.0000 0.0000 O 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 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 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 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 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 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7550 -2.5519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3070 -3.1650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8945 -3.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -3.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9795 -2.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -1.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0642 -3.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9265 -1.7450 0.0000 O 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 2.8579 0.8250 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 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -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 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 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 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 18 23 1 6 0 0 0 17 24 1 1 0 0 0 16 25 1 6 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 1 0 0 0 31 32 1 0 0 0 0 28 33 1 6 0 0 0 27 34 1 6 0 0 0 10 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 38 41 1 0 0 0 0 42 41 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 42 47 1 0 0 0 0 46 48 1 1 0 0 0 48 49 1 0 0 0 0 45 50 1 6 0 0 0 44 51 1 1 0 0 0 43 52 1 6 0 0 0 5 53 1 0 0 0 0 M END > <DATABASE_ID> NP0138569 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)=C(OC2=C1)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C33H40O20/c1-46-14-6-15(37)19-16(7-14)49-26(12-2-4-13(5-3-12)48-30-25(43)23(41)20(38)17(8-34)50-30)27(22(19)40)52-31-28(24(42)21(39)18(9-35)51-31)53-32-29(44)33(45,10-36)11-47-32/h2-7,17-18,20-21,23-25,28-32,34-39,41-45H,8-11H2,1H3/t17-,18-,20-,21-,23+,24+,25-,28-,29+,30-,31+,32+,33-/m1/s1 > <INCHI_KEY> YCXFPUHHUJNTNY-CUCHOISXSA-N > <FORMULA> C33H40O20 > <MOLECULAR_WEIGHT> 756.663 > <EXACT_MASS> 756.211293688 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_ATOM_COUNT> 93 > <JCHEM_AVERAGE_POLARIZABILITY> 73.13044306769248 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-7-methoxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one > <ALOGPS_LOGP> -0.80 > <JCHEM_LOGP> -3.2399430716666653 > <ALOGPS_LOGS> -2.24 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.662158327663578 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.150459260942643 > <JCHEM_PKA_STRONGEST_BASIC> -3.6483953456291944 > <JCHEM_POLAR_SURFACE_AREA> 313.44 > <JCHEM_REFRACTIVITY> 170.5915 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.35e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-7-methoxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0138569 (Complanatoside B)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 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.001 -2.310 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 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.743 -4.764 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.773 -5.908 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 11.003 -7.242 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 9.497 -6.922 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 13.028 -5.016 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 12.883 -3.483 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 13.186 -6.520 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 11.063 -3.257 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 10.669 6.160 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 10.669 4.620 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 12.003 6.930 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 12.003 8.470 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 9.336 8.470 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 6.668 6.930 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 0.000 -4.620 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 53 CONECT 6 5 7 12 CONECT 7 6 8 9 CONECT 8 7 3 CONECT 9 7 10 CONECT 10 9 11 35 CONECT 11 10 12 14 CONECT 12 11 6 13 CONECT 13 12 CONECT 14 11 15 CONECT 15 14 16 20 CONECT 16 15 17 25 CONECT 17 16 18 24 CONECT 18 17 19 23 CONECT 19 18 20 21 CONECT 20 19 15 CONECT 21 19 22 CONECT 22 21 CONECT 23 18 CONECT 24 17 CONECT 25 16 26 CONECT 26 25 27 30 CONECT 27 26 28 34 CONECT 28 27 29 31 33 CONECT 29 28 30 CONECT 30 29 26 CONECT 31 28 32 CONECT 32 31 CONECT 33 28 CONECT 34 27 CONECT 35 10 36 40 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 41 CONECT 39 38 40 CONECT 40 39 35 CONECT 41 38 42 CONECT 42 41 43 47 CONECT 43 42 44 52 CONECT 44 43 45 51 CONECT 45 44 46 50 CONECT 46 45 47 48 CONECT 47 46 42 CONECT 48 46 49 CONECT 49 48 CONECT 50 45 CONECT 51 44 CONECT 52 43 CONECT 53 5 MASTER 0 0 0 0 0 0 0 0 53 0 116 0 END SMILES for NP0138569 (Complanatoside B)COC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)=C(OC2=C1)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 INCHI for NP0138569 (Complanatoside B)InChI=1S/C33H40O20/c1-46-14-6-15(37)19-16(7-14)49-26(12-2-4-13(5-3-12)48-30-25(43)23(41)20(38)17(8-34)50-30)27(22(19)40)52-31-28(24(42)21(39)18(9-35)51-31)53-32-29(44)33(45,10-36)11-47-32/h2-7,17-18,20-21,23-25,28-32,34-39,41-45H,8-11H2,1H3/t17-,18-,20-,21-,23+,24+,25-,28-,29+,30-,31+,32+,33-/m1/s1 3D Structure for NP0138569 (Complanatoside B) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C33H40O20 | |||||||||||||||
Average Mass | 756.6630 Da | |||||||||||||||
Monoisotopic Mass | 756.21129 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | 142473-99-2 | |||||||||||||||
SMILES | COC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)=C(OC2=C1)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 | |||||||||||||||
InChI Identifier | InChI=1S/C33H40O20/c1-46-14-6-15(37)19-16(7-14)49-26(12-2-4-13(5-3-12)48-30-25(43)23(41)20(38)17(8-34)50-30)27(22(19)40)52-31-28(24(42)21(39)18(9-35)51-31)53-32-29(44)33(45,10-36)11-47-32/h2-7,17-18,20-21,23-25,28-32,34-39,41-45H,8-11H2,1H3/t17-,18-,20-,21-,23+,24+,25-,28-,29+,30-,31+,32+,33-/m1/s1 | |||||||||||||||
InChI Key | YCXFPUHHUJNTNY-CUCHOISXSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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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 | Not Available |