Showing NP-Card for usneoidone Z (NP0043332)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:46:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043332 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | usneoidone Z | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | usneoidone Z is found in Cystoseira usneoides. It was first documented in 2013 (Reyes, C., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043332 (usneoidone Z)Mrv1652306212102463D 74 74 0 0 0 0 999 V2000 1.7862 3.2378 4.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 3.2185 3.6345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 2.8241 2.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 3.8034 1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 5.2648 1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 3.3943 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 2.0485 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 1.6996 -1.5193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 1.0885 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 1.4634 2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 0.4069 2.9824 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2290 -0.7142 3.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -2.0101 2.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 -2.6162 2.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -2.9801 3.0114 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3839 -3.1864 1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -3.1785 0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 -3.4700 1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -3.3777 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 -3.7225 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8176 -2.9161 -0.3891 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4561 -4.0830 -1.3095 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0477 -3.6730 -2.7315 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2878 -2.9049 -2.8802 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7701 -2.9948 -4.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -3.5574 -2.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 -1.3959 -2.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 -0.8411 -1.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -0.5955 -3.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 0.5282 -2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 1.4263 -2.9716 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6534 1.3008 -2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 2.8809 -3.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 1.0175 -4.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 3.5221 5.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 2.2493 4.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 3.9783 4.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 5.5270 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 5.5236 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 5.8811 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 4.1217 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 0.7172 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 0.0431 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 0.8350 3.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2048 0.0583 2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 -0.3909 3.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 -3.4389 2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 -3.0136 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4217 -1.9110 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -2.6100 3.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 -3.9555 3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 -3.7778 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8308 -4.5271 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 -2.8482 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5778 -4.0576 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 -2.1408 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -2.4187 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 -4.7431 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 -4.7008 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 -3.1279 -3.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 -4.6144 -3.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 -2.6031 -5.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 -2.4297 -4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -4.0318 -4.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 -3.2698 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 -0.9732 -4.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 0.8425 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0244 0.2691 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4019 1.6060 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 1.9179 -2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 3.2626 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 3.5265 -3.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 2.9857 -3.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 1.3353 -4.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 3 2 1 0 0 0 0 13 14 1 0 0 0 0 9 10 1 0 0 0 0 16 17 2 0 0 0 0 2 1 1 0 0 0 0 19 21 1 0 0 0 0 6 7 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 10 3 2 0 0 0 0 24 27 1 0 0 0 0 11 12 1 0 0 0 0 27 29 1 0 0 0 0 3 4 1 0 0 0 0 29 30 2 0 0 0 0 12 13 2 0 0 0 0 30 31 1 0 0 0 0 4 6 2 0 0 0 0 31 32 1 0 0 0 0 13 15 1 0 0 0 0 24 25 1 0 0 0 0 7 8 1 0 0 0 0 27 28 2 0 0 0 0 15 16 1 0 0 0 0 31 33 1 0 0 0 0 7 9 2 0 0 0 0 31 34 1 0 0 0 0 16 18 1 0 0 0 0 24 26 1 0 0 0 0 6 41 1 0 0 0 0 9 43 1 0 0 0 0 8 42 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 18 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 26 65 1 0 0 0 0 M END 3D MOL for NP0043332 (usneoidone Z)RDKit 3D 74 74 0 0 0 0 0 0 0 0999 V2000 1.7862 3.2378 4.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 3.2185 3.6345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 2.8241 2.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 3.8034 1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 5.2648 1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 3.3943 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 2.0485 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 1.6996 -1.5193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 1.0885 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 1.4634 2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 0.4069 2.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -0.7142 3.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -2.0101 2.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 -2.6162 2.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -2.9801 3.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -3.1864 1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -3.1785 0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 -3.4700 1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -3.3777 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 -3.7225 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8176 -2.9161 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4561 -4.0830 -1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 -3.6730 -2.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 -2.9049 -2.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 -2.9948 -4.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -3.5574 -2.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 -1.3959 -2.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 -0.8411 -1.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -0.5955 -3.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 0.5282 -2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 1.4263 -2.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6534 1.3008 -2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 2.8809 -3.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 1.0175 -4.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 3.5221 5.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 2.2493 4.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 3.9783 4.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 5.5270 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 5.5236 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 5.8811 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 4.1217 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 0.7172 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 0.0431 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 0.8350 3.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2048 0.0583 2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 -0.3909 3.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 -3.4389 2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 -3.0136 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4217 -1.9110 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -2.6100 3.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 -3.9555 3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 -3.7778 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8308 -4.5271 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 -2.8482 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5778 -4.0576 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 -2.1408 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -2.4187 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 -4.7431 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 -4.7008 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 -3.1279 -3.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 -4.6144 -3.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 -2.6031 -5.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 -2.4297 -4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -4.0318 -4.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 -3.2698 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 -0.9732 -4.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 0.8425 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0244 0.2691 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4019 1.6060 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 1.9179 -2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 3.2626 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 3.5265 -3.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 2.9857 -3.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 1.3353 -4.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 18 19 2 0 19 20 1 0 3 2 1 0 13 14 1 0 9 10 1 0 16 17 2 0 2 1 1 0 19 21 1 0 6 7 1 0 21 22 1 0 10 11 1 0 22 23 1 0 23 24 1 0 10 3 2 0 24 27 1 0 11 12 1 0 27 29 1 0 3 4 1 0 29 30 2 0 12 13 2 0 30 31 1 0 4 6 2 0 31 32 1 0 13 15 1 0 24 25 1 0 7 8 1 0 27 28 2 0 15 16 1 0 31 33 1 0 7 9 2 0 31 34 1 0 16 18 1 0 24 26 1 0 6 41 1 0 9 43 1 0 8 42 1 0 5 38 1 0 5 39 1 0 5 40 1 0 1 35 1 0 1 36 1 0 1 37 1 0 11 44 1 0 11 45 1 0 12 46 1 0 15 50 1 0 15 51 1 0 18 52 1 0 20 53 1 0 20 54 1 0 20 55 1 0 14 47 1 0 14 48 1 0 14 49 1 0 21 56 1 0 21 57 1 0 22 58 1 0 22 59 1 0 23 60 1 0 23 61 1 0 29 66 1 0 30 67 1 0 32 68 1 0 32 69 1 0 32 70 1 0 25 62 1 0 25 63 1 0 25 64 1 0 33 71 1 0 33 72 1 0 33 73 1 0 34 74 1 0 26 65 1 0 M END 3D SDF for NP0043332 (usneoidone Z)Mrv1652306212102463D 74 74 0 0 0 0 999 V2000 1.7862 3.2378 4.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 3.2185 3.6345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 2.8241 2.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 3.8034 1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 5.2648 1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 3.3943 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 2.0485 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 1.6996 -1.5193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 1.0885 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 1.4634 2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 0.4069 2.9824 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2290 -0.7142 3.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -2.0101 2.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 -2.6162 2.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -2.9801 3.0114 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3839 -3.1864 1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -3.1785 0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 -3.4700 1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -3.3777 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 -3.7225 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8176 -2.9161 -0.3891 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4561 -4.0830 -1.3095 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0477 -3.6730 -2.7315 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2878 -2.9049 -2.8802 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7701 -2.9948 -4.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -3.5574 -2.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 -1.3959 -2.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 -0.8411 -1.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -0.5955 -3.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 0.5282 -2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 1.4263 -2.9716 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6534 1.3008 -2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 2.8809 -3.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 1.0175 -4.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 3.5221 5.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 2.2493 4.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 3.9783 4.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 5.5270 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 5.5236 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 5.8811 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 4.1217 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 0.7172 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 0.0431 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 0.8350 3.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2048 0.0583 2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 -0.3909 3.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 -3.4389 2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 -3.0136 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4217 -1.9110 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -2.6100 3.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 -3.9555 3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 -3.7778 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8308 -4.5271 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 -2.8482 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5778 -4.0576 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 -2.1408 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -2.4187 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 -4.7431 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 -4.7008 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 -3.1279 -3.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 -4.6144 -3.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 -2.6031 -5.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 -2.4297 -4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -4.0318 -4.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 -3.2698 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 -0.9732 -4.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 0.8425 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0244 0.2691 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4019 1.6060 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 1.9179 -2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 3.2626 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 3.5265 -3.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 2.9857 -3.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 1.3353 -4.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 3 2 1 0 0 0 0 13 14 1 0 0 0 0 9 10 1 0 0 0 0 16 17 2 0 0 0 0 2 1 1 0 0 0 0 19 21 1 0 0 0 0 6 7 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 10 3 2 0 0 0 0 24 27 1 0 0 0 0 11 12 1 0 0 0 0 27 29 1 0 0 0 0 3 4 1 0 0 0 0 29 30 2 0 0 0 0 12 13 2 0 0 0 0 30 31 1 0 0 0 0 4 6 2 0 0 0 0 31 32 1 0 0 0 0 13 15 1 0 0 0 0 24 25 1 0 0 0 0 7 8 1 0 0 0 0 27 28 2 0 0 0 0 15 16 1 0 0 0 0 31 33 1 0 0 0 0 7 9 2 0 0 0 0 31 34 1 0 0 0 0 16 18 1 0 0 0 0 24 26 1 0 0 0 0 6 41 1 0 0 0 0 9 43 1 0 0 0 0 8 42 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 18 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 26 65 1 0 0 0 0 M END > <DATABASE_ID> NP0043332 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C(=C(OC([H])([H])[H])C(=C1[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H40O6/c1-19(9-8-13-28(6,33)25(31)12-14-27(4,5)32)15-23(29)16-20(2)10-11-22-18-24(30)17-21(3)26(22)34-7/h10,12,14-15,17-18,30,32-33H,8-9,11,13,16H2,1-7H3/b14-12+,19-15-,20-10+/t28-/m0/s1 > <INCHI_KEY> XCPRSBVYFBCRJC-ZFHQUECXSA-N > <FORMULA> C28H40O6 > <MOLECULAR_WEIGHT> 472.622 > <EXACT_MASS> 472.282489008 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 53.58815861254576 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,6Z,11S,13E)-11,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione > <ALOGPS_LOGP> 4.19 > <JCHEM_LOGP> 5.502906234333334 > <ALOGPS_LOGS> -5.61 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.263700855844363 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.996268446929383 > <JCHEM_PKA_STRONGEST_BASIC> -2.806205435864075 > <JCHEM_POLAR_SURFACE_AREA> 104.06000000000002 > <JCHEM_REFRACTIVITY> 139.18569999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.16e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,6Z,11S,13E)-11,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043332 (usneoidone Z)RDKit 3D 74 74 0 0 0 0 0 0 0 0999 V2000 1.7862 3.2378 4.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 3.2185 3.6345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 2.8241 2.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 3.8034 1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 5.2648 1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 3.3943 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 2.0485 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 1.6996 -1.5193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 1.0885 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 1.4634 2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 0.4069 2.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -0.7142 3.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -2.0101 2.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 -2.6162 2.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -2.9801 3.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -3.1864 1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -3.1785 0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 -3.4700 1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -3.3777 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 -3.7225 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8176 -2.9161 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4561 -4.0830 -1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 -3.6730 -2.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 -2.9049 -2.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 -2.9948 -4.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -3.5574 -2.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 -1.3959 -2.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 -0.8411 -1.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -0.5955 -3.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 0.5282 -2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 1.4263 -2.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6534 1.3008 -2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 2.8809 -3.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 1.0175 -4.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 3.5221 5.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 2.2493 4.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 3.9783 4.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 5.5270 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 5.5236 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 5.8811 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 4.1217 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 0.7172 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 0.0431 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 0.8350 3.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2048 0.0583 2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 -0.3909 3.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 -3.4389 2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 -3.0136 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4217 -1.9110 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -2.6100 3.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 -3.9555 3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 -3.7778 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8308 -4.5271 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 -2.8482 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5778 -4.0576 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 -2.1408 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -2.4187 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 -4.7431 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 -4.7008 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 -3.1279 -3.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 -4.6144 -3.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 -2.6031 -5.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 -2.4297 -4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -4.0318 -4.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 -3.2698 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 -0.9732 -4.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 0.8425 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0244 0.2691 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4019 1.6060 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 1.9179 -2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 3.2626 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 3.5265 -3.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 2.9857 -3.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 1.3353 -4.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 18 19 2 0 19 20 1 0 3 2 1 0 13 14 1 0 9 10 1 0 16 17 2 0 2 1 1 0 19 21 1 0 6 7 1 0 21 22 1 0 10 11 1 0 22 23 1 0 23 24 1 0 10 3 2 0 24 27 1 0 11 12 1 0 27 29 1 0 3 4 1 0 29 30 2 0 12 13 2 0 30 31 1 0 4 6 2 0 31 32 1 0 13 15 1 0 24 25 1 0 7 8 1 0 27 28 2 0 15 16 1 0 31 33 1 0 7 9 2 0 31 34 1 0 16 18 1 0 24 26 1 0 6 41 1 0 9 43 1 0 8 42 1 0 5 38 1 0 5 39 1 0 5 40 1 0 1 35 1 0 1 36 1 0 1 37 1 0 11 44 1 0 11 45 1 0 12 46 1 0 15 50 1 0 15 51 1 0 18 52 1 0 20 53 1 0 20 54 1 0 20 55 1 0 14 47 1 0 14 48 1 0 14 49 1 0 21 56 1 0 21 57 1 0 22 58 1 0 22 59 1 0 23 60 1 0 23 61 1 0 29 66 1 0 30 67 1 0 32 68 1 0 32 69 1 0 32 70 1 0 25 62 1 0 25 63 1 0 25 64 1 0 33 71 1 0 33 72 1 0 33 73 1 0 34 74 1 0 26 65 1 0 M END PDB for NP0043332 (usneoidone Z)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 C UNK 0 1.786 3.238 4.439 0.00 0.00 C+0 HETATM 2 O UNK 0 2.967 3.219 3.635 0.00 0.00 O+0 HETATM 3 C UNK 0 2.660 2.824 2.355 0.00 0.00 C+0 HETATM 4 C UNK 0 2.336 3.803 1.397 0.00 0.00 C+0 HETATM 5 C UNK 0 2.296 5.265 1.740 0.00 0.00 C+0 HETATM 6 C UNK 0 2.011 3.394 0.097 0.00 0.00 C+0 HETATM 7 C UNK 0 2.057 2.049 -0.243 0.00 0.00 C+0 HETATM 8 O UNK 0 1.730 1.700 -1.519 0.00 0.00 O+0 HETATM 9 C UNK 0 2.438 1.089 0.688 0.00 0.00 C+0 HETATM 10 C UNK 0 2.749 1.463 2.007 0.00 0.00 C+0 HETATM 11 C UNK 0 3.225 0.407 2.982 0.00 0.00 C+0 HETATM 12 C UNK 0 2.229 -0.714 3.149 0.00 0.00 C+0 HETATM 13 C UNK 0 2.363 -2.010 2.796 0.00 0.00 C+0 HETATM 14 C UNK 0 3.596 -2.616 2.178 0.00 0.00 C+0 HETATM 15 C UNK 0 1.219 -2.980 3.011 0.00 0.00 C+0 HETATM 16 C UNK 0 0.384 -3.186 1.746 0.00 0.00 C+0 HETATM 17 O UNK 0 0.865 -3.179 0.614 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.074 -3.470 1.968 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.043 -3.378 1.035 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.469 -3.723 1.375 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.818 -2.916 -0.389 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.456 -4.083 -1.310 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.048 -3.673 -2.732 0.00 0.00 C+0 HETATM 24 C UNK 0 0.288 -2.905 -2.880 0.00 0.00 C+0 HETATM 25 C UNK 0 0.770 -2.995 -4.336 0.00 0.00 C+0 HETATM 26 O UNK 0 1.295 -3.557 -2.106 0.00 0.00 O+0 HETATM 27 C UNK 0 0.195 -1.396 -2.524 0.00 0.00 C+0 HETATM 28 O UNK 0 1.015 -0.841 -1.786 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.921 -0.596 -3.112 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.340 0.528 -2.507 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.457 1.426 -2.972 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.653 1.301 -2.028 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.986 2.881 -3.046 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.892 1.018 -4.268 0.00 0.00 O+0 HETATM 35 H UNK 0 2.079 3.522 5.454 0.00 0.00 H+0 HETATM 36 H UNK 0 1.317 2.249 4.487 0.00 0.00 H+0 HETATM 37 H UNK 0 1.066 3.978 4.075 0.00 0.00 H+0 HETATM 38 H UNK 0 3.088 5.527 2.448 0.00 0.00 H+0 HETATM 39 H UNK 0 1.325 5.524 2.173 0.00 0.00 H+0 HETATM 40 H UNK 0 2.451 5.881 0.848 0.00 0.00 H+0 HETATM 41 H UNK 0 1.732 4.122 -0.660 0.00 0.00 H+0 HETATM 42 H UNK 0 1.665 0.717 -1.562 0.00 0.00 H+0 HETATM 43 H UNK 0 2.501 0.043 0.392 0.00 0.00 H+0 HETATM 44 H UNK 0 3.399 0.835 3.976 0.00 0.00 H+0 HETATM 45 H UNK 0 4.205 0.058 2.645 0.00 0.00 H+0 HETATM 46 H UNK 0 1.286 -0.391 3.590 0.00 0.00 H+0 HETATM 47 H UNK 0 3.961 -3.439 2.802 0.00 0.00 H+0 HETATM 48 H UNK 0 3.377 -3.014 1.182 0.00 0.00 H+0 HETATM 49 H UNK 0 4.422 -1.911 2.066 0.00 0.00 H+0 HETATM 50 H UNK 0 0.566 -2.610 3.811 0.00 0.00 H+0 HETATM 51 H UNK 0 1.597 -3.955 3.338 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.322 -3.778 2.979 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.831 -4.527 0.727 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.114 -2.848 1.239 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.578 -4.058 2.412 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.049 -2.141 -0.396 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.721 -2.419 -0.765 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.330 -4.743 -1.391 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.665 -4.701 -0.868 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.875 -3.128 -3.200 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.957 -4.614 -3.292 0.00 0.00 H+0 HETATM 62 H UNK 0 0.031 -2.603 -5.043 0.00 0.00 H+0 HETATM 63 H UNK 0 1.700 -2.430 -4.473 0.00 0.00 H+0 HETATM 64 H UNK 0 0.995 -4.032 -4.612 0.00 0.00 H+0 HETATM 65 H UNK 0 1.190 -3.270 -1.169 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.397 -0.973 -4.008 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.854 0.843 -1.583 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.024 0.269 -1.997 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.402 1.606 -1.006 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.490 1.918 -2.376 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.684 3.263 -2.065 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.780 3.527 -3.439 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.135 2.986 -3.730 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.229 1.335 -4.906 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 3 1 CONECT 3 2 10 4 CONECT 4 5 3 6 CONECT 5 4 38 39 40 CONECT 6 7 4 41 CONECT 7 6 8 9 CONECT 8 7 42 CONECT 9 10 7 43 CONECT 10 9 11 3 CONECT 11 10 12 44 45 CONECT 12 11 13 46 CONECT 13 14 12 15 CONECT 14 13 47 48 49 CONECT 15 13 16 50 51 CONECT 16 17 15 18 CONECT 17 16 CONECT 18 19 16 52 CONECT 19 18 20 21 CONECT 20 19 53 54 55 CONECT 21 19 22 56 57 CONECT 22 21 23 58 59 CONECT 23 22 24 60 61 CONECT 24 23 27 25 26 CONECT 25 24 62 63 64 CONECT 26 24 65 CONECT 27 24 29 28 CONECT 28 27 CONECT 29 27 30 66 CONECT 30 29 31 67 CONECT 31 30 32 33 34 CONECT 32 31 68 69 70 CONECT 33 31 71 72 73 CONECT 34 31 74 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 5 CONECT 39 5 CONECT 40 5 CONECT 41 6 CONECT 42 8 CONECT 43 9 CONECT 44 11 CONECT 45 11 CONECT 46 12 CONECT 47 14 CONECT 48 14 CONECT 49 14 CONECT 50 15 CONECT 51 15 CONECT 52 18 CONECT 53 20 CONECT 54 20 CONECT 55 20 CONECT 56 21 CONECT 57 21 CONECT 58 22 CONECT 59 22 CONECT 60 23 CONECT 61 23 CONECT 62 25 CONECT 63 25 CONECT 64 25 CONECT 65 26 CONECT 66 29 CONECT 67 30 CONECT 68 32 CONECT 69 32 CONECT 70 32 CONECT 71 33 CONECT 72 33 CONECT 73 33 CONECT 74 34 MASTER 0 0 0 0 0 0 0 0 74 0 148 0 END SMILES for NP0043332 (usneoidone Z)[H]OC1=C([H])C(=C(OC([H])([H])[H])C(=C1[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0043332 (usneoidone Z)InChI=1S/C28H40O6/c1-19(9-8-13-28(6,33)25(31)12-14-27(4,5)32)15-23(29)16-20(2)10-11-22-18-24(30)17-21(3)26(22)34-7/h10,12,14-15,17-18,30,32-33H,8-9,11,13,16H2,1-7H3/b14-12+,19-15-,20-10+/t28-/m0/s1 3D Structure for NP0043332 (usneoidone Z) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H40O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 472.6220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 472.28249 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,6Z,11S,13E)-11,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,6Z,11S,13E)-11,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C(=C(OC([H])([H])[H])C(=C1[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H40O6/c1-19(9-8-13-28(6,33)25(31)12-14-27(4,5)32)15-23(29)16-20(2)10-11-22-18-24(30)17-21(3)26(22)34-7/h10,12,14-15,17-18,30,32-33H,8-9,11,13,16H2,1-7H3/b14-12+,19-15-,20-10+/t28-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XCPRSBVYFBCRJC-ZFHQUECXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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