Showing NP-Card for lysidicin A (NP0034948)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 18:31:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:05:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0034948 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | lysidicin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3-Methyl-1-[(2R,2'R,6'R)-4,6,10',12'-tetrahydroxy-5-(3-methylbutanoyl)-6'-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-3H-5',7'-dioxaspiro[1-benzofuran-2,4'-tricyclo[6.4.0.0²,⁶]Dodecane]-1'(8'),9',11'-trien-9'-yl]butan-1-one belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. lysidicin A is found in Lysidice rhodostegia. It was first documented in 2006 (Hu, Y., et al.). Based on a literature review very few articles have been published on 3-methyl-1-[(2R,2'R,6'R)-4,6,10',12'-tetrahydroxy-5-(3-methylbutanoyl)-6'-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-3H-5',7'-dioxaspiro[1-benzofuran-2,4'-tricyclo[6.4.0.0²,⁶]Dodecane]-1'(8'),9',11'-trien-9'-yl]butan-1-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0034948 (lysidicin A)Mrv1652306202120313D 96101 0 0 0 0 999 V2000 4.8843 0.6379 -3.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 0.5446 -2.3644 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4138 1.0342 -3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 -0.8881 -1.8696 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3000 -1.2749 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 -1.5976 -0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -1.3802 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 -2.3269 1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4255 -3.1225 1.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 -2.5202 2.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 -1.7342 3.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -1.9155 4.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 -0.7466 2.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 0.1560 3.0963 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2418 -0.1891 2.6910 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0835 0.8973 3.1641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 0.3171 3.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 0.9919 4.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 2.4613 4.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 3.0020 4.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 3.2336 3.0977 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3326 4.5830 2.7396 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3575 5.4287 1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6329 4.3863 1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 0.2190 4.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3504 0.7626 5.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1078 -1.1729 5.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0029 -1.8133 4.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 -3.1606 4.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 -1.0631 3.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 -1.5218 3.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9647 -2.3696 1.9913 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1500 -1.3434 0.8827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7445 -1.8772 -0.5002 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6813 -1.0790 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6901 -0.5864 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 0.1384 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7589 0.3986 -2.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8189 1.0916 -2.9206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7229 -0.0656 -3.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 0.2231 -4.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -0.5719 -5.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 1.4827 -5.2591 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6471 1.9742 -6.5565 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5034 3.0636 -7.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 2.5118 -6.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -0.8432 -2.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -1.3874 -3.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 -0.9087 0.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -0.2281 1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 -0.5939 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1712 0.3665 0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 0.3616 -2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 -0.0209 -4.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 1.6615 -3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.2141 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 0.4002 -4.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 2.0603 -3.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 1.0264 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 -1.6118 -2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 -1.0424 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 -2.7596 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 -3.2758 3.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -2.5659 5.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.1849 2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 0.2032 4.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 3.4088 3.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 2.6298 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5651 5.1348 3.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 4.9272 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4372 5.6179 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7995 6.3987 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 5.3530 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3683 3.8215 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4548 3.8451 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2595 1.7434 5.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 -1.7275 5.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5955 -3.5343 5.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 -1.9948 3.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 -2.9345 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 -3.0766 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3028 -1.6814 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 -2.9407 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5283 0.4882 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 1.2837 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2645 2.2830 -4.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 1.2447 -5.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 1.1415 -7.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 3.4112 -8.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5026 2.6832 -7.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6178 3.9276 -6.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 2.8613 -7.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 3.3523 -5.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 1.7378 -5.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 -1.2856 -4.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 0.4631 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 44 45 1 0 0 0 0 41 42 2 0 0 0 0 35 36 2 0 0 0 0 38 39 1 0 0 0 0 50 15 1 0 0 0 0 44 46 1 0 0 0 0 38 37 2 0 0 0 0 28 29 1 0 0 0 0 37 36 1 0 0 0 0 25 26 1 0 0 0 0 31 32 1 0 0 0 0 18 19 1 0 0 0 0 36 49 1 0 0 0 0 19 21 1 0 0 0 0 33 49 1 6 0 0 0 19 20 2 0 0 0 0 33 34 1 0 0 0 0 21 22 1 0 0 0 0 34 35 1 0 0 0 0 22 23 1 0 0 0 0 31 15 1 0 0 0 0 22 24 1 0 0 0 0 35 47 1 0 0 0 0 15 14 1 6 0 0 0 47 40 2 0 0 0 0 31 79 1 1 0 0 0 32 33 1 0 0 0 0 14 13 1 0 0 0 0 15 16 1 0 0 0 0 13 51 1 0 0 0 0 16 17 1 0 0 0 0 51 7 2 0 0 0 0 30 31 1 0 0 0 0 7 8 1 0 0 0 0 40 41 1 0 0 0 0 8 10 2 0 0 0 0 33 50 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 30 17 2 0 0 0 0 51 52 1 0 0 0 0 41 43 1 0 0 0 0 11 12 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 7 5 1 0 0 0 0 18 25 2 0 0 0 0 5 4 1 0 0 0 0 43 44 1 0 0 0 0 5 6 2 0 0 0 0 25 27 1 0 0 0 0 4 2 1 0 0 0 0 40 38 1 0 0 0 0 2 1 1 0 0 0 0 27 28 2 0 0 0 0 2 3 1 0 0 0 0 28 30 1 0 0 0 0 47 48 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 37 84 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 44 88 1 6 0 0 0 45 89 1 0 0 0 0 45 90 1 0 0 0 0 45 91 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 27 77 1 0 0 0 0 39 85 1 0 0 0 0 46 92 1 0 0 0 0 46 93 1 0 0 0 0 46 94 1 0 0 0 0 29 78 1 0 0 0 0 26 76 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 1 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 14 65 1 0 0 0 0 14 66 1 0 0 0 0 10 63 1 0 0 0 0 52 96 1 0 0 0 0 12 64 1 0 0 0 0 9 62 1 0 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 2 56 1 1 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 3 59 1 0 0 0 0 48 95 1 0 0 0 0 M END 3D MOL for NP0034948 (lysidicin A)RDKit 3D 96101 0 0 0 0 0 0 0 0999 V2000 4.8843 0.6379 -3.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 0.5446 -2.3644 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4138 1.0342 -3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 -0.8881 -1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.2749 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 -1.5976 -0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -1.3802 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 -2.3269 1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4255 -3.1225 1.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 -2.5202 2.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 -1.7342 3.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -1.9155 4.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 -0.7466 2.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 0.1560 3.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -0.1891 2.6910 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0835 0.8973 3.1641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 0.3171 3.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 0.9919 4.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 2.4613 4.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 3.0020 4.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 3.2336 3.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 4.5830 2.7396 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3575 5.4287 1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6329 4.3863 1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 0.2190 4.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3504 0.7626 5.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1078 -1.1729 5.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0029 -1.8133 4.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 -3.1606 4.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 -1.0631 3.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 -1.5218 3.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9647 -2.3696 1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -1.3434 0.8827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7445 -1.8772 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 -1.0790 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6901 -0.5864 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 0.1384 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7589 0.3986 -2.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8189 1.0916 -2.9206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7229 -0.0656 -3.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 0.2231 -4.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -0.5719 -5.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 1.4827 -5.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 1.9742 -6.5565 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5034 3.0636 -7.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 2.5118 -6.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -0.8432 -2.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -1.3874 -3.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 -0.9087 0.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -0.2281 1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 -0.5939 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1712 0.3665 0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 0.3616 -2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 -0.0209 -4.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 1.6615 -3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.2141 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 0.4002 -4.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 2.0603 -3.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 1.0264 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 -1.6118 -2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 -1.0424 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 -2.7596 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 -3.2758 3.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -2.5659 5.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.1849 2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 0.2032 4.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 3.4088 3.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 2.6298 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5651 5.1348 3.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 4.9272 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4372 5.6179 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7995 6.3987 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 5.3530 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3683 3.8215 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4548 3.8451 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2595 1.7434 5.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 -1.7275 5.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5955 -3.5343 5.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 -1.9948 3.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 -2.9345 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 -3.0766 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3028 -1.6814 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 -2.9407 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5283 0.4882 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 1.2837 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2645 2.2830 -4.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 1.2447 -5.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 1.1415 -7.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 3.4112 -8.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5026 2.6832 -7.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6178 3.9276 -6.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 2.8613 -7.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 3.3523 -5.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 1.7378 -5.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 -1.2856 -4.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 0.4631 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 44 45 1 0 41 42 2 0 35 36 2 0 38 39 1 0 50 15 1 0 44 46 1 0 38 37 2 0 28 29 1 0 37 36 1 0 25 26 1 0 31 32 1 0 18 19 1 0 36 49 1 0 19 21 1 0 33 49 1 6 19 20 2 0 33 34 1 0 21 22 1 0 34 35 1 0 22 23 1 0 31 15 1 0 22 24 1 0 35 47 1 0 15 14 1 6 47 40 2 0 31 79 1 1 32 33 1 0 14 13 1 0 15 16 1 0 13 51 1 0 16 17 1 0 51 7 2 0 30 31 1 0 7 8 1 0 40 41 1 0 8 10 2 0 33 50 1 0 10 11 1 0 11 13 2 0 30 17 2 0 51 52 1 0 41 43 1 0 11 12 1 0 17 18 1 0 8 9 1 0 7 5 1 0 18 25 2 0 5 4 1 0 43 44 1 0 5 6 2 0 25 27 1 0 4 2 1 0 40 38 1 0 2 1 1 0 27 28 2 0 2 3 1 0 28 30 1 0 47 48 1 0 32 80 1 0 32 81 1 0 37 84 1 0 43 86 1 0 43 87 1 0 44 88 1 6 45 89 1 0 45 90 1 0 45 91 1 0 34 82 1 0 34 83 1 0 27 77 1 0 39 85 1 0 46 92 1 0 46 93 1 0 46 94 1 0 29 78 1 0 26 76 1 0 21 67 1 0 21 68 1 0 22 69 1 1 23 70 1 0 23 71 1 0 23 72 1 0 24 73 1 0 24 74 1 0 24 75 1 0 14 65 1 0 14 66 1 0 10 63 1 0 52 96 1 0 12 64 1 0 9 62 1 0 4 60 1 0 4 61 1 0 2 56 1 1 1 53 1 0 1 54 1 0 1 55 1 0 3 57 1 0 3 58 1 0 3 59 1 0 48 95 1 0 M END 3D SDF for NP0034948 (lysidicin A)Mrv1652306202120313D 96101 0 0 0 0 999 V2000 4.8843 0.6379 -3.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 0.5446 -2.3644 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4138 1.0342 -3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 -0.8881 -1.8696 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3000 -1.2749 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 -1.5976 -0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -1.3802 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 -2.3269 1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4255 -3.1225 1.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 -2.5202 2.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 -1.7342 3.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -1.9155 4.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 -0.7466 2.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 0.1560 3.0963 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2418 -0.1891 2.6910 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0835 0.8973 3.1641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 0.3171 3.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 0.9919 4.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 2.4613 4.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 3.0020 4.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 3.2336 3.0977 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3326 4.5830 2.7396 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3575 5.4287 1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6329 4.3863 1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 0.2190 4.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3504 0.7626 5.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1078 -1.1729 5.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0029 -1.8133 4.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 -3.1606 4.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 -1.0631 3.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 -1.5218 3.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9647 -2.3696 1.9913 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1500 -1.3434 0.8827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7445 -1.8772 -0.5002 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6813 -1.0790 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6901 -0.5864 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 0.1384 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7589 0.3986 -2.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8189 1.0916 -2.9206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7229 -0.0656 -3.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 0.2231 -4.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -0.5719 -5.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 1.4827 -5.2591 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6471 1.9742 -6.5565 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5034 3.0636 -7.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 2.5118 -6.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -0.8432 -2.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -1.3874 -3.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 -0.9087 0.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -0.2281 1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 -0.5939 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1712 0.3665 0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 0.3616 -2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 -0.0209 -4.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 1.6615 -3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.2141 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 0.4002 -4.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 2.0603 -3.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 1.0264 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 -1.6118 -2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 -1.0424 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 -2.7596 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 -3.2758 3.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -2.5659 5.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.1849 2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 0.2032 4.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 3.4088 3.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 2.6298 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5651 5.1348 3.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 4.9272 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4372 5.6179 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7995 6.3987 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 5.3530 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3683 3.8215 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4548 3.8451 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2595 1.7434 5.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 -1.7275 5.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5955 -3.5343 5.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 -1.9948 3.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 -2.9345 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 -3.0766 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3028 -1.6814 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 -2.9407 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5283 0.4882 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 1.2837 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2645 2.2830 -4.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 1.2447 -5.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 1.1415 -7.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 3.4112 -8.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5026 2.6832 -7.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6178 3.9276 -6.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 2.8613 -7.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 3.3523 -5.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 1.7378 -5.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 -1.2856 -4.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 0.4631 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 44 45 1 0 0 0 0 41 42 2 0 0 0 0 35 36 2 0 0 0 0 38 39 1 0 0 0 0 50 15 1 0 0 0 0 44 46 1 0 0 0 0 38 37 2 0 0 0 0 28 29 1 0 0 0 0 37 36 1 0 0 0 0 25 26 1 0 0 0 0 31 32 1 0 0 0 0 18 19 1 0 0 0 0 36 49 1 0 0 0 0 19 21 1 0 0 0 0 33 49 1 6 0 0 0 19 20 2 0 0 0 0 33 34 1 0 0 0 0 21 22 1 0 0 0 0 34 35 1 0 0 0 0 22 23 1 0 0 0 0 31 15 1 0 0 0 0 22 24 1 0 0 0 0 35 47 1 0 0 0 0 15 14 1 6 0 0 0 47 40 2 0 0 0 0 31 79 1 1 0 0 0 32 33 1 0 0 0 0 14 13 1 0 0 0 0 15 16 1 0 0 0 0 13 51 1 0 0 0 0 16 17 1 0 0 0 0 51 7 2 0 0 0 0 30 31 1 0 0 0 0 7 8 1 0 0 0 0 40 41 1 0 0 0 0 8 10 2 0 0 0 0 33 50 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 30 17 2 0 0 0 0 51 52 1 0 0 0 0 41 43 1 0 0 0 0 11 12 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 7 5 1 0 0 0 0 18 25 2 0 0 0 0 5 4 1 0 0 0 0 43 44 1 0 0 0 0 5 6 2 0 0 0 0 25 27 1 0 0 0 0 4 2 1 0 0 0 0 40 38 1 0 0 0 0 2 1 1 0 0 0 0 27 28 2 0 0 0 0 2 3 1 0 0 0 0 28 30 1 0 0 0 0 47 48 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 37 84 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 44 88 1 6 0 0 0 45 89 1 0 0 0 0 45 90 1 0 0 0 0 45 91 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 27 77 1 0 0 0 0 39 85 1 0 0 0 0 46 92 1 0 0 0 0 46 93 1 0 0 0 0 46 94 1 0 0 0 0 29 78 1 0 0 0 0 26 76 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 1 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 14 65 1 0 0 0 0 14 66 1 0 0 0 0 10 63 1 0 0 0 0 52 96 1 0 0 0 0 12 64 1 0 0 0 0 9 62 1 0 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 2 56 1 1 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 3 59 1 0 0 0 0 48 95 1 0 0 0 0 M END > <DATABASE_ID> NP0034948 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C(O[H])=C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2=C1[C@@]1([H])C([H])([H])[C@@]3(OC4=C(C(O[H])=C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(O[H])=C4[H])C3([H])[H])O[C@]1(O2)C([H])([H])C1=C(O[H])C([H])=C(O[H])C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=C1O[H] > <INCHI_IDENTIFIER> InChI=1S/C39H44O13/c1-16(2)7-23(41)32-27(45)10-22(40)19(35(32)48)14-39-21(31-26(44)11-28(46)34(37(31)51-39)25(43)9-18(5)6)15-38(52-39)13-20-30(50-38)12-29(47)33(36(20)49)24(42)8-17(3)4/h10-12,16-18,21,40,44-49H,7-9,13-15H2,1-6H3/t21-,38+,39-/m1/s1 > <INCHI_KEY> OWGLBSVQWZDBPR-JLTZTUGZSA-N > <FORMULA> C39H44O13 > <MOLECULAR_WEIGHT> 720.768 > <EXACT_MASS> 720.278191477 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 96 > <JCHEM_AVERAGE_POLARIZABILITY> 75.39193603608312 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-methyl-1-[(2R,2'R,6'R)-4,6,10',12'-tetrahydroxy-9'-(3-methylbutanoyl)-6'-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-3H-5',7'-dioxaspiro[1-benzofuran-2,4'-tricyclo[6.4.0.0^{2,6}]dodecane]-1'(8'),9',11'-trien-5-yl]butan-1-one > <ALOGPS_LOGP> 4.52 > <JCHEM_LOGP> 9.811271006333332 > <ALOGPS_LOGS> -4.53 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.266948555943307 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.718466451183964 > <JCHEM_PKA_STRONGEST_BASIC> -4.580801167639955 > <JCHEM_POLAR_SURFACE_AREA> 220.50999999999996 > <JCHEM_REFRACTIVITY> 189.32470000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.12e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-methyl-1-[(2R,2'R,6'R)-4,6,10',12'-tetrahydroxy-9'-(3-methylbutanoyl)-6'-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-3H-5',7'-dioxaspiro[1-benzofuran-2,4'-tricyclo[6.4.0.0^{2,6}]dodecane]-1'(8'),9',11'-trien-5-yl]butan-1-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0034948 (lysidicin A)RDKit 3D 96101 0 0 0 0 0 0 0 0999 V2000 4.8843 0.6379 -3.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 0.5446 -2.3644 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4138 1.0342 -3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 -0.8881 -1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.2749 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 -1.5976 -0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -1.3802 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 -2.3269 1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4255 -3.1225 1.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 -2.5202 2.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 -1.7342 3.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -1.9155 4.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 -0.7466 2.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 0.1560 3.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -0.1891 2.6910 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0835 0.8973 3.1641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 0.3171 3.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 0.9919 4.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 2.4613 4.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 3.0020 4.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 3.2336 3.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 4.5830 2.7396 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3575 5.4287 1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6329 4.3863 1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 0.2190 4.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3504 0.7626 5.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1078 -1.1729 5.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0029 -1.8133 4.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 -3.1606 4.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 -1.0631 3.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 -1.5218 3.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9647 -2.3696 1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -1.3434 0.8827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7445 -1.8772 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 -1.0790 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6901 -0.5864 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 0.1384 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7589 0.3986 -2.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8189 1.0916 -2.9206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7229 -0.0656 -3.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 0.2231 -4.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -0.5719 -5.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 1.4827 -5.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 1.9742 -6.5565 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5034 3.0636 -7.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 2.5118 -6.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -0.8432 -2.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -1.3874 -3.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 -0.9087 0.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -0.2281 1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 -0.5939 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1712 0.3665 0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 0.3616 -2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 -0.0209 -4.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 1.6615 -3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.2141 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 0.4002 -4.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 2.0603 -3.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 1.0264 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 -1.6118 -2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 -1.0424 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 -2.7596 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 -3.2758 3.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -2.5659 5.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.1849 2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 0.2032 4.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 3.4088 3.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 2.6298 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5651 5.1348 3.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 4.9272 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4372 5.6179 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7995 6.3987 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 5.3530 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3683 3.8215 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4548 3.8451 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2595 1.7434 5.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 -1.7275 5.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5955 -3.5343 5.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 -1.9948 3.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 -2.9345 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 -3.0766 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3028 -1.6814 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 -2.9407 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5283 0.4882 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 1.2837 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2645 2.2830 -4.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 1.2447 -5.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 1.1415 -7.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 3.4112 -8.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5026 2.6832 -7.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6178 3.9276 -6.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 2.8613 -7.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 3.3523 -5.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 1.7378 -5.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 -1.2856 -4.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 0.4631 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 44 45 1 0 41 42 2 0 35 36 2 0 38 39 1 0 50 15 1 0 44 46 1 0 38 37 2 0 28 29 1 0 37 36 1 0 25 26 1 0 31 32 1 0 18 19 1 0 36 49 1 0 19 21 1 0 33 49 1 6 19 20 2 0 33 34 1 0 21 22 1 0 34 35 1 0 22 23 1 0 31 15 1 0 22 24 1 0 35 47 1 0 15 14 1 6 47 40 2 0 31 79 1 1 32 33 1 0 14 13 1 0 15 16 1 0 13 51 1 0 16 17 1 0 51 7 2 0 30 31 1 0 7 8 1 0 40 41 1 0 8 10 2 0 33 50 1 0 10 11 1 0 11 13 2 0 30 17 2 0 51 52 1 0 41 43 1 0 11 12 1 0 17 18 1 0 8 9 1 0 7 5 1 0 18 25 2 0 5 4 1 0 43 44 1 0 5 6 2 0 25 27 1 0 4 2 1 0 40 38 1 0 2 1 1 0 27 28 2 0 2 3 1 0 28 30 1 0 47 48 1 0 32 80 1 0 32 81 1 0 37 84 1 0 43 86 1 0 43 87 1 0 44 88 1 6 45 89 1 0 45 90 1 0 45 91 1 0 34 82 1 0 34 83 1 0 27 77 1 0 39 85 1 0 46 92 1 0 46 93 1 0 46 94 1 0 29 78 1 0 26 76 1 0 21 67 1 0 21 68 1 0 22 69 1 1 23 70 1 0 23 71 1 0 23 72 1 0 24 73 1 0 24 74 1 0 24 75 1 0 14 65 1 0 14 66 1 0 10 63 1 0 52 96 1 0 12 64 1 0 9 62 1 0 4 60 1 0 4 61 1 0 2 56 1 1 1 53 1 0 1 54 1 0 1 55 1 0 3 57 1 0 3 58 1 0 3 59 1 0 48 95 1 0 M END PDB for NP0034948 (lysidicin A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 4.884 0.638 -3.235 0.00 0.00 C+0 HETATM 2 C UNK 0 3.629 0.545 -2.364 0.00 0.00 C+0 HETATM 3 C UNK 0 2.414 1.034 -3.155 0.00 0.00 C+0 HETATM 4 C UNK 0 3.389 -0.888 -1.870 0.00 0.00 C+0 HETATM 5 C UNK 0 4.300 -1.275 -0.719 0.00 0.00 C+0 HETATM 6 O UNK 0 5.476 -1.598 -0.918 0.00 0.00 O+0 HETATM 7 C UNK 0 3.781 -1.380 0.678 0.00 0.00 C+0 HETATM 8 C UNK 0 4.373 -2.327 1.530 0.00 0.00 C+0 HETATM 9 O UNK 0 5.426 -3.123 1.152 0.00 0.00 O+0 HETATM 10 C UNK 0 3.911 -2.520 2.829 0.00 0.00 C+0 HETATM 11 C UNK 0 2.869 -1.734 3.309 0.00 0.00 C+0 HETATM 12 O UNK 0 2.415 -1.916 4.585 0.00 0.00 O+0 HETATM 13 C UNK 0 2.274 -0.747 2.513 0.00 0.00 C+0 HETATM 14 C UNK 0 1.202 0.156 3.096 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.242 -0.189 2.691 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.083 0.897 3.164 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.155 0.317 3.787 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.258 0.992 4.297 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.458 2.461 4.155 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.274 3.002 4.905 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.685 3.234 3.098 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.333 4.583 2.740 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.357 5.429 1.918 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.633 4.386 1.955 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.229 0.219 4.961 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.350 0.763 5.536 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.108 -1.173 5.074 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.003 -1.813 4.526 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.841 -3.161 4.614 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.037 -1.063 3.883 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.780 -1.522 3.234 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.965 -2.370 1.991 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.150 -1.343 0.883 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.745 -1.877 -0.500 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.681 -1.079 -1.326 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.690 -0.586 -0.518 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.747 0.138 -1.026 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.759 0.399 -2.401 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.819 1.092 -2.921 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.723 -0.066 -3.243 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.668 0.223 -4.706 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.053 -0.572 -5.422 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.314 1.483 -5.259 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.647 1.974 -6.556 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.503 3.064 -7.205 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.238 2.512 -6.291 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.689 -0.843 -2.686 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.669 -1.387 -3.416 0.00 0.00 O+0 HETATM 49 O UNK 0 -2.533 -0.909 0.805 0.00 0.00 O+0 HETATM 50 O UNK 0 -0.311 -0.228 1.248 0.00 0.00 O+0 HETATM 51 C UNK 0 2.733 -0.594 1.185 0.00 0.00 C+0 HETATM 52 O UNK 0 2.171 0.367 0.386 0.00 0.00 O+0 HETATM 53 H UNK 0 5.780 0.362 -2.672 0.00 0.00 H+0 HETATM 54 H UNK 0 4.814 -0.021 -4.108 0.00 0.00 H+0 HETATM 55 H UNK 0 5.028 1.662 -3.598 0.00 0.00 H+0 HETATM 56 H UNK 0 3.770 1.214 -1.507 0.00 0.00 H+0 HETATM 57 H UNK 0 2.226 0.400 -4.029 0.00 0.00 H+0 HETATM 58 H UNK 0 2.565 2.060 -3.507 0.00 0.00 H+0 HETATM 59 H UNK 0 1.514 1.026 -2.531 0.00 0.00 H+0 HETATM 60 H UNK 0 3.559 -1.612 -2.678 0.00 0.00 H+0 HETATM 61 H UNK 0 2.347 -1.042 -1.577 0.00 0.00 H+0 HETATM 62 H UNK 0 5.788 -2.760 0.311 0.00 0.00 H+0 HETATM 63 H UNK 0 4.385 -3.276 3.448 0.00 0.00 H+0 HETATM 64 H UNK 0 2.984 -2.566 5.034 0.00 0.00 H+0 HETATM 65 H UNK 0 1.428 1.185 2.781 0.00 0.00 H+0 HETATM 66 H UNK 0 1.275 0.203 4.190 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.680 3.409 3.499 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.607 2.630 2.187 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.565 5.135 3.659 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.086 4.927 0.983 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.437 5.618 2.481 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.800 6.399 1.667 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.083 5.353 1.705 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.368 3.821 2.537 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.455 3.845 1.020 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.260 1.743 5.505 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.884 -1.728 5.592 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.595 -3.534 5.102 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.138 -1.995 3.982 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.040 -2.934 1.821 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.797 -3.077 2.057 0.00 0.00 H+0 HETATM 82 H UNK 0 0.303 -1.681 -0.736 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.978 -2.941 -0.618 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.528 0.488 -0.361 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.461 1.284 -2.215 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.264 2.283 -4.512 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.365 1.245 -5.458 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.568 1.141 -7.267 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.049 3.411 -8.139 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.503 2.683 -7.442 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.618 3.928 -6.541 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.776 2.861 -7.221 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.259 3.352 -5.589 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.588 1.738 -5.871 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.897 -1.286 -4.370 0.00 0.00 H+0 HETATM 96 H UNK 0 1.223 0.463 0.612 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 4 1 3 56 CONECT 3 2 57 58 59 CONECT 4 5 2 60 61 CONECT 5 7 4 6 CONECT 6 5 CONECT 7 51 8 5 CONECT 8 7 10 9 CONECT 9 8 62 CONECT 10 8 11 63 CONECT 11 10 13 12 CONECT 12 11 64 CONECT 13 14 51 11 CONECT 14 15 13 65 66 CONECT 15 50 31 14 16 CONECT 16 15 17 CONECT 17 16 30 18 CONECT 18 19 17 25 CONECT 19 18 21 20 CONECT 20 19 CONECT 21 19 22 67 68 CONECT 22 21 23 24 69 CONECT 23 22 70 71 72 CONECT 24 22 73 74 75 CONECT 25 26 18 27 CONECT 26 25 76 CONECT 27 25 28 77 CONECT 28 29 27 30 CONECT 29 28 78 CONECT 30 31 17 28 CONECT 31 32 15 79 30 CONECT 32 31 33 80 81 CONECT 33 49 34 32 50 CONECT 34 33 35 82 83 CONECT 35 36 34 47 CONECT 36 35 37 49 CONECT 37 38 36 84 CONECT 38 39 37 40 CONECT 39 38 85 CONECT 40 47 41 38 CONECT 41 42 40 43 CONECT 42 41 CONECT 43 41 44 86 87 CONECT 44 45 46 43 88 CONECT 45 44 89 90 91 CONECT 46 44 92 93 94 CONECT 47 35 40 48 CONECT 48 47 95 CONECT 49 36 33 CONECT 50 15 33 CONECT 51 13 7 52 CONECT 52 51 96 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 2 CONECT 57 3 CONECT 58 3 CONECT 59 3 CONECT 60 4 CONECT 61 4 CONECT 62 9 CONECT 63 10 CONECT 64 12 CONECT 65 14 CONECT 66 14 CONECT 67 21 CONECT 68 21 CONECT 69 22 CONECT 70 23 CONECT 71 23 CONECT 72 23 CONECT 73 24 CONECT 74 24 CONECT 75 24 CONECT 76 26 CONECT 77 27 CONECT 78 29 CONECT 79 31 CONECT 80 32 CONECT 81 32 CONECT 82 34 CONECT 83 34 CONECT 84 37 CONECT 85 39 CONECT 86 43 CONECT 87 43 CONECT 88 44 CONECT 89 45 CONECT 90 45 CONECT 91 45 CONECT 92 46 CONECT 93 46 CONECT 94 46 CONECT 95 48 CONECT 96 52 MASTER 0 0 0 0 0 0 0 0 96 0 202 0 END SMILES for NP0034948 (lysidicin A)[H]OC1=C([H])C(O[H])=C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2=C1[C@@]1([H])C([H])([H])[C@@]3(OC4=C(C(O[H])=C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(O[H])=C4[H])C3([H])[H])O[C@]1(O2)C([H])([H])C1=C(O[H])C([H])=C(O[H])C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=C1O[H] INCHI for NP0034948 (lysidicin A)InChI=1S/C39H44O13/c1-16(2)7-23(41)32-27(45)10-22(40)19(35(32)48)14-39-21(31-26(44)11-28(46)34(37(31)51-39)25(43)9-18(5)6)15-38(52-39)13-20-30(50-38)12-29(47)33(36(20)49)24(42)8-17(3)4/h10-12,16-18,21,40,44-49H,7-9,13-15H2,1-6H3/t21-,38+,39-/m1/s1 3D Structure for NP0034948 (lysidicin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C39H44O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 720.7680 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 720.27819 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-methyl-1-[(2R,2'R,6'R)-4,6,10',12'-tetrahydroxy-9'-(3-methylbutanoyl)-6'-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-3H-5',7'-dioxaspiro[1-benzofuran-2,4'-tricyclo[6.4.0.0^{2,6}]dodecane]-1'(8'),9',11'-trien-5-yl]butan-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-methyl-1-[(2R,2'R,6'R)-4,6,10',12'-tetrahydroxy-9'-(3-methylbutanoyl)-6'-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-3H-5',7'-dioxaspiro[1-benzofuran-2,4'-tricyclo[6.4.0.0^{2,6}]dodecane]-1'(8'),9',11'-trien-5-yl]butan-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C(O[H])=C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2=C1[C@@]1([H])C([H])([H])[C@@]3(OC4=C(C(O[H])=C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(O[H])=C4[H])C3([H])[H])O[C@]1(O2)C([H])([H])C1=C(O[H])C([H])=C(O[H])C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=C1O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H44O13/c1-16(2)7-23(41)32-27(45)10-22(40)19(35(32)48)14-39-21(31-26(44)11-28(46)34(37(31)51-39)25(43)9-18(5)6)15-38(52-39)13-20-30(50-38)12-29(47)33(36(20)49)24(42)8-17(3)4/h10-12,16-18,21,40,44-49H,7-9,13-15H2,1-6H3/t21-,38+,39-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OWGLBSVQWZDBPR-JLTZTUGZSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Carbonyl compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Alkyl-phenylketones | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 28283426 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 57325949 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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