Showing NP-Card for xylocarpin L (NP0037483)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 20:23:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:09:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0037483 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | xylocarpin L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Methyl (2R)-2-(acetyloxy)-2-[(1R,2S,4S,5S,6R,10R,11R,12R,13R,14R,15R,17S,18S)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]Octadecan-18-yl]acetate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. xylocarpin L is found in Xylocarpus granatum. xylocarpin L was first documented in 2008 (Cui, J., et al.). Methyl (2R)-2-(acetyloxy)-2-[(1R,2S,4S,5S,6R,10R,11R,12R,13R,14R,15R,17S,18S)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]Octadecan-18-yl]acetate is a strongly basic compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0037483 (xylocarpin L)Mrv1652306202122233D 95100 0 0 0 0 999 V2000 3.0296 2.7518 -3.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 2.0843 -3.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 2.8786 -3.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 4.0684 -3.5702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 2.0632 -3.0868 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7597 2.8303 -3.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 3.0454 -4.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0824 3.9486 -5.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 2.5564 -5.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7249 1.5498 -1.6242 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2134 2.5733 -0.5232 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8939 4.0433 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 2.2702 -0.3886 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4701 0.7761 -0.1465 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6595 0.0708 0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 0.7780 1.0902 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7094 2.0705 0.8675 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7004 1.8356 0.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 2.7936 1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 2.3379 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 3.8754 1.8613 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 -0.5201 1.3445 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0769 -0.9637 2.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -0.3197 3.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 -0.7913 5.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 0.5615 3.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 -1.6686 0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4036 -2.1434 0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -3.0218 0.4763 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1857 -3.6023 1.8919 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9465 -3.1429 2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -3.2394 3.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 -2.7027 2.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 -2.2991 0.7976 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6457 -2.3380 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -3.2787 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8157 -2.8932 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 -1.7714 -0.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 -1.4332 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -3.0785 -0.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6910 -4.5691 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 -2.5103 -1.5856 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5516 -3.4668 -2.4486 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -3.3451 -3.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 -4.3581 -4.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -2.5343 -4.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 -1.1453 -1.6591 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9643 -1.1296 -1.1505 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6618 -2.1217 -1.9431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 0.2852 -1.4098 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7149 0.1235 -2.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 3.1272 -4.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 3.5654 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 2.0261 -3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 1.2009 -3.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 4.1570 -6.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 3.4614 -4.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 4.8950 -4.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 1.2769 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 4.4548 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2308 4.6409 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 4.2059 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 2.5020 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 2.7653 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 0.4260 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 0.9639 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 2.7793 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 3.0634 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 1.3720 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 2.2645 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -0.3214 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -1.8372 4.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1757 -0.7226 5.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -0.1708 5.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 -1.3768 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 -3.7561 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 -3.4087 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 -4.6951 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 -1.2381 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 -4.1295 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8238 -3.2842 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 -0.5397 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -4.6754 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -4.9834 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 -5.2099 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 -2.3983 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 -4.1942 -4.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 -4.2491 -5.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -5.3656 -4.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 -0.8140 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 -0.4451 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -2.4931 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 1.0371 -2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 -0.1916 -3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 -0.6280 -2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 10 5 1 0 0 0 0 48 27 1 0 0 0 0 5 6 1 0 0 0 0 11 17 1 0 0 0 0 5 3 1 0 0 0 0 14 16 1 0 0 0 0 3 2 1 0 0 0 0 40 34 1 0 0 0 0 3 4 2 0 0 0 0 29 30 1 0 0 0 0 2 1 1 0 0 0 0 30 31 1 0 0 0 0 11 12 1 6 0 0 0 31 33 1 0 0 0 0 11 13 1 0 0 0 0 50 10 1 0 0 0 0 16 17 1 0 0 0 0 14 13 1 0 0 0 0 33 34 1 0 0 0 0 14 15 1 1 0 0 0 11 10 1 0 0 0 0 16 66 1 1 0 0 0 22 23 1 0 0 0 0 14 50 1 0 0 0 0 48 49 1 6 0 0 0 48 47 1 0 0 0 0 50 51 1 6 0 0 0 31 32 2 0 0 0 0 42 43 1 0 0 0 0 27 29 1 0 0 0 0 29 76 1 6 0 0 0 17 18 1 0 0 0 0 6 7 1 0 0 0 0 40 42 1 0 0 0 0 7 9 2 0 0 0 0 40 41 1 6 0 0 0 7 8 1 0 0 0 0 42 47 1 0 0 0 0 27 28 1 1 0 0 0 34 35 1 0 0 0 0 18 19 1 0 0 0 0 35 39 2 0 0 0 0 19 21 2 0 0 0 0 40 29 1 0 0 0 0 19 20 1 0 0 0 0 16 22 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 39 38 1 0 0 0 0 24 26 2 0 0 0 0 38 37 1 0 0 0 0 24 25 1 0 0 0 0 37 36 2 0 0 0 0 43 44 1 0 0 0 0 36 35 1 0 0 0 0 44 46 2 0 0 0 0 48 50 1 0 0 0 0 44 45 1 0 0 0 0 17 67 1 1 0 0 0 22 71 1 1 0 0 0 42 86 1 6 0 0 0 47 90 1 0 0 0 0 47 91 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 34 79 1 1 0 0 0 10 59 1 1 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 39 82 1 0 0 0 0 37 81 1 0 0 0 0 5 55 1 6 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 13 63 1 0 0 0 0 13 64 1 0 0 0 0 15 65 1 0 0 0 0 49 92 1 0 0 0 0 51 93 1 0 0 0 0 51 94 1 0 0 0 0 51 95 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 8 58 1 0 0 0 0 28 75 1 0 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 36 80 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 M END 3D MOL for NP0037483 (xylocarpin L)RDKit 3D 95100 0 0 0 0 0 0 0 0999 V2000 3.0296 2.7518 -3.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 2.0843 -3.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 2.8786 -3.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 4.0684 -3.5702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 2.0632 -3.0868 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7597 2.8303 -3.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 3.0454 -4.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0824 3.9486 -5.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 2.5564 -5.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7249 1.5498 -1.6242 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2134 2.5733 -0.5232 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8939 4.0433 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 2.2702 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 0.7761 -0.1465 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6595 0.0708 0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 0.7780 1.0902 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7094 2.0705 0.8675 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7004 1.8356 0.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 2.7936 1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 2.3379 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 3.8754 1.8613 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 -0.5201 1.3445 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0769 -0.9637 2.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -0.3197 3.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 -0.7913 5.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 0.5615 3.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 -1.6686 0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4036 -2.1434 0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -3.0218 0.4763 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1857 -3.6023 1.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 -3.1429 2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -3.2394 3.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 -2.7027 2.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 -2.2991 0.7976 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6457 -2.3380 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -3.2787 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8157 -2.8932 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 -1.7714 -0.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 -1.4332 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -3.0785 -0.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6910 -4.5691 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 -2.5103 -1.5856 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5516 -3.4668 -2.4486 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -3.3451 -3.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 -4.3581 -4.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -2.5343 -4.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 -1.1453 -1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9643 -1.1296 -1.1505 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6618 -2.1217 -1.9431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 0.2852 -1.4098 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7149 0.1235 -2.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 3.1272 -4.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 3.5654 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 2.0261 -3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 1.2009 -3.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 4.1570 -6.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 3.4614 -4.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 4.8950 -4.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 1.2769 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 4.4548 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2308 4.6409 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 4.2059 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 2.5020 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 2.7653 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 0.4260 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 0.9639 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 2.7793 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 3.0634 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 1.3720 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 2.2645 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -0.3214 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -1.8372 4.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1757 -0.7226 5.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -0.1708 5.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 -1.3768 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 -3.7561 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 -3.4087 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 -4.6951 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 -1.2381 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 -4.1295 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8238 -3.2842 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 -0.5397 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -4.6754 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -4.9834 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 -5.2099 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 -2.3983 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 -4.1942 -4.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 -4.2491 -5.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -5.3656 -4.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 -0.8140 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 -0.4451 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -2.4931 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 1.0371 -2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 -0.1916 -3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 -0.6280 -2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 10 5 1 0 48 27 1 0 5 6 1 0 11 17 1 0 5 3 1 0 14 16 1 0 3 2 1 0 40 34 1 0 3 4 2 0 29 30 1 0 2 1 1 0 30 31 1 0 11 12 1 6 31 33 1 0 11 13 1 0 50 10 1 0 16 17 1 0 14 13 1 0 33 34 1 0 14 15 1 1 11 10 1 0 16 66 1 1 22 23 1 0 14 50 1 0 48 49 1 6 48 47 1 0 50 51 1 6 31 32 2 0 42 43 1 0 27 29 1 0 29 76 1 6 17 18 1 0 6 7 1 0 40 42 1 0 7 9 2 0 40 41 1 6 7 8 1 0 42 47 1 0 27 28 1 1 34 35 1 0 18 19 1 0 35 39 2 0 19 21 2 0 40 29 1 0 19 20 1 0 16 22 1 0 22 27 1 0 23 24 1 0 39 38 1 0 24 26 2 0 38 37 1 0 24 25 1 0 37 36 2 0 43 44 1 0 36 35 1 0 44 46 2 0 48 50 1 0 44 45 1 0 17 67 1 1 22 71 1 1 42 86 1 6 47 90 1 0 47 91 1 0 30 77 1 0 30 78 1 0 34 79 1 1 10 59 1 1 41 83 1 0 41 84 1 0 41 85 1 0 39 82 1 0 37 81 1 0 5 55 1 6 1 52 1 0 1 53 1 0 1 54 1 0 12 60 1 0 12 61 1 0 12 62 1 0 13 63 1 0 13 64 1 0 15 65 1 0 49 92 1 0 51 93 1 0 51 94 1 0 51 95 1 0 8 56 1 0 8 57 1 0 8 58 1 0 28 75 1 0 20 68 1 0 20 69 1 0 20 70 1 0 36 80 1 0 25 72 1 0 25 73 1 0 25 74 1 0 45 87 1 0 45 88 1 0 45 89 1 0 M END 3D SDF for NP0037483 (xylocarpin L)Mrv1652306202122233D 95100 0 0 0 0 999 V2000 3.0296 2.7518 -3.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 2.0843 -3.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 2.8786 -3.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 4.0684 -3.5702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 2.0632 -3.0868 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7597 2.8303 -3.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 3.0454 -4.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0824 3.9486 -5.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 2.5564 -5.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7249 1.5498 -1.6242 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2134 2.5733 -0.5232 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8939 4.0433 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 2.2702 -0.3886 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4701 0.7761 -0.1465 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6595 0.0708 0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 0.7780 1.0902 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7094 2.0705 0.8675 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7004 1.8356 0.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 2.7936 1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 2.3379 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 3.8754 1.8613 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 -0.5201 1.3445 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0769 -0.9637 2.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -0.3197 3.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 -0.7913 5.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 0.5615 3.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 -1.6686 0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4036 -2.1434 0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -3.0218 0.4763 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1857 -3.6023 1.8919 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9465 -3.1429 2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -3.2394 3.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 -2.7027 2.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 -2.2991 0.7976 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6457 -2.3380 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -3.2787 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8157 -2.8932 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 -1.7714 -0.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 -1.4332 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -3.0785 -0.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6910 -4.5691 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 -2.5103 -1.5856 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5516 -3.4668 -2.4486 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -3.3451 -3.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 -4.3581 -4.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -2.5343 -4.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 -1.1453 -1.6591 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9643 -1.1296 -1.1505 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6618 -2.1217 -1.9431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 0.2852 -1.4098 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7149 0.1235 -2.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 3.1272 -4.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 3.5654 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 2.0261 -3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 1.2009 -3.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 4.1570 -6.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 3.4614 -4.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 4.8950 -4.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 1.2769 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 4.4548 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2308 4.6409 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 4.2059 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 2.5020 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 2.7653 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 0.4260 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 0.9639 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 2.7793 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 3.0634 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 1.3720 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 2.2645 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -0.3214 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -1.8372 4.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1757 -0.7226 5.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -0.1708 5.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 -1.3768 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 -3.7561 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 -3.4087 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 -4.6951 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 -1.2381 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 -4.1295 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8238 -3.2842 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 -0.5397 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -4.6754 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -4.9834 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 -5.2099 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 -2.3983 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 -4.1942 -4.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 -4.2491 -5.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -5.3656 -4.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 -0.8140 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 -0.4451 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -2.4931 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 1.0371 -2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 -0.1916 -3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 -0.6280 -2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 10 5 1 0 0 0 0 48 27 1 0 0 0 0 5 6 1 0 0 0 0 11 17 1 0 0 0 0 5 3 1 0 0 0 0 14 16 1 0 0 0 0 3 2 1 0 0 0 0 40 34 1 0 0 0 0 3 4 2 0 0 0 0 29 30 1 0 0 0 0 2 1 1 0 0 0 0 30 31 1 0 0 0 0 11 12 1 6 0 0 0 31 33 1 0 0 0 0 11 13 1 0 0 0 0 50 10 1 0 0 0 0 16 17 1 0 0 0 0 14 13 1 0 0 0 0 33 34 1 0 0 0 0 14 15 1 1 0 0 0 11 10 1 0 0 0 0 16 66 1 1 0 0 0 22 23 1 0 0 0 0 14 50 1 0 0 0 0 48 49 1 6 0 0 0 48 47 1 0 0 0 0 50 51 1 6 0 0 0 31 32 2 0 0 0 0 42 43 1 0 0 0 0 27 29 1 0 0 0 0 29 76 1 6 0 0 0 17 18 1 0 0 0 0 6 7 1 0 0 0 0 40 42 1 0 0 0 0 7 9 2 0 0 0 0 40 41 1 6 0 0 0 7 8 1 0 0 0 0 42 47 1 0 0 0 0 27 28 1 1 0 0 0 34 35 1 0 0 0 0 18 19 1 0 0 0 0 35 39 2 0 0 0 0 19 21 2 0 0 0 0 40 29 1 0 0 0 0 19 20 1 0 0 0 0 16 22 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 39 38 1 0 0 0 0 24 26 2 0 0 0 0 38 37 1 0 0 0 0 24 25 1 0 0 0 0 37 36 2 0 0 0 0 43 44 1 0 0 0 0 36 35 1 0 0 0 0 44 46 2 0 0 0 0 48 50 1 0 0 0 0 44 45 1 0 0 0 0 17 67 1 1 0 0 0 22 71 1 1 0 0 0 42 86 1 6 0 0 0 47 90 1 0 0 0 0 47 91 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 34 79 1 1 0 0 0 10 59 1 1 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 39 82 1 0 0 0 0 37 81 1 0 0 0 0 5 55 1 6 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 13 63 1 0 0 0 0 13 64 1 0 0 0 0 15 65 1 0 0 0 0 49 92 1 0 0 0 0 51 93 1 0 0 0 0 51 94 1 0 0 0 0 51 95 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 8 58 1 0 0 0 0 28 75 1 0 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 36 80 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 M END > <DATABASE_ID> NP0037483 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]12C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(O[H])[C@]4([H])C([H])([H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]4(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]1(O[H])[C@]2(C([H])([H])[H])[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C35H44O16/c1-15(36)47-21-12-34(43)32(7)25(24(29(41)45-8)48-16(2)37)30(5)14-33(32,42)23(27(30)49-17(3)38)28(50-18(4)39)35(34,44)20-11-22(40)51-26(31(20,21)6)19-9-10-46-13-19/h9-10,13,20-21,23-28,42-44H,11-12,14H2,1-8H3/t20-,21+,23-,24-,25+,26+,27-,28-,30-,31+,32-,33+,34+,35-/m1/s1 > <INCHI_KEY> WJAUNQLZJPTPBB-RIFVFNHGSA-N > <FORMULA> C35H44O16 > <MOLECULAR_WEIGHT> 720.721 > <EXACT_MASS> 720.262935337 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 95 > <JCHEM_AVERAGE_POLARIZABILITY> 69.65630153833389 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (2R)-2-(acetyloxy)-2-[(1R,2S,4S,5S,6R,10R,11R,12R,13R,14R,15R,17S,18S)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadecan-18-yl]acetate > <ALOGPS_LOGP> 1.45 > <JCHEM_LOGP> -1.1499604226666647 > <ALOGPS_LOGS> -2.97 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.640645384742314 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.411580146232104 > <JCHEM_PKA_STRONGEST_BASIC> -2.888726897168625 > <JCHEM_POLAR_SURFACE_AREA> 231.62999999999994 > <JCHEM_REFRACTIVITY> 164.3315 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.80e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (R)-(methyl (acetyloxy)[(1R,2S,4S,5S,6R,10R,11R,12R,13R,14R,15R,17S,18S)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadecan-18-yl]acetate) > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0037483 (xylocarpin L)RDKit 3D 95100 0 0 0 0 0 0 0 0999 V2000 3.0296 2.7518 -3.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 2.0843 -3.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 2.8786 -3.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 4.0684 -3.5702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 2.0632 -3.0868 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7597 2.8303 -3.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 3.0454 -4.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0824 3.9486 -5.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 2.5564 -5.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7249 1.5498 -1.6242 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2134 2.5733 -0.5232 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8939 4.0433 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 2.2702 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 0.7761 -0.1465 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6595 0.0708 0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 0.7780 1.0902 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7094 2.0705 0.8675 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7004 1.8356 0.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 2.7936 1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 2.3379 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 3.8754 1.8613 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 -0.5201 1.3445 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0769 -0.9637 2.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -0.3197 3.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 -0.7913 5.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 0.5615 3.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 -1.6686 0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4036 -2.1434 0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -3.0218 0.4763 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1857 -3.6023 1.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 -3.1429 2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -3.2394 3.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 -2.7027 2.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 -2.2991 0.7976 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6457 -2.3380 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -3.2787 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8157 -2.8932 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 -1.7714 -0.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 -1.4332 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -3.0785 -0.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6910 -4.5691 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 -2.5103 -1.5856 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5516 -3.4668 -2.4486 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -3.3451 -3.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 -4.3581 -4.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -2.5343 -4.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 -1.1453 -1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9643 -1.1296 -1.1505 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6618 -2.1217 -1.9431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 0.2852 -1.4098 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7149 0.1235 -2.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 3.1272 -4.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 3.5654 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 2.0261 -3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 1.2009 -3.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 4.1570 -6.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 3.4614 -4.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 4.8950 -4.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 1.2769 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 4.4548 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2308 4.6409 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 4.2059 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 2.5020 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 2.7653 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 0.4260 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 0.9639 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 2.7793 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 3.0634 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 1.3720 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 2.2645 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -0.3214 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -1.8372 4.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1757 -0.7226 5.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -0.1708 5.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 -1.3768 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 -3.7561 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 -3.4087 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 -4.6951 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 -1.2381 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 -4.1295 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8238 -3.2842 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 -0.5397 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -4.6754 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -4.9834 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 -5.2099 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 -2.3983 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 -4.1942 -4.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 -4.2491 -5.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -5.3656 -4.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 -0.8140 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 -0.4451 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -2.4931 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 1.0371 -2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 -0.1916 -3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 -0.6280 -2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 10 5 1 0 48 27 1 0 5 6 1 0 11 17 1 0 5 3 1 0 14 16 1 0 3 2 1 0 40 34 1 0 3 4 2 0 29 30 1 0 2 1 1 0 30 31 1 0 11 12 1 6 31 33 1 0 11 13 1 0 50 10 1 0 16 17 1 0 14 13 1 0 33 34 1 0 14 15 1 1 11 10 1 0 16 66 1 1 22 23 1 0 14 50 1 0 48 49 1 6 48 47 1 0 50 51 1 6 31 32 2 0 42 43 1 0 27 29 1 0 29 76 1 6 17 18 1 0 6 7 1 0 40 42 1 0 7 9 2 0 40 41 1 6 7 8 1 0 42 47 1 0 27 28 1 1 34 35 1 0 18 19 1 0 35 39 2 0 19 21 2 0 40 29 1 0 19 20 1 0 16 22 1 0 22 27 1 0 23 24 1 0 39 38 1 0 24 26 2 0 38 37 1 0 24 25 1 0 37 36 2 0 43 44 1 0 36 35 1 0 44 46 2 0 48 50 1 0 44 45 1 0 17 67 1 1 22 71 1 1 42 86 1 6 47 90 1 0 47 91 1 0 30 77 1 0 30 78 1 0 34 79 1 1 10 59 1 1 41 83 1 0 41 84 1 0 41 85 1 0 39 82 1 0 37 81 1 0 5 55 1 6 1 52 1 0 1 53 1 0 1 54 1 0 12 60 1 0 12 61 1 0 12 62 1 0 13 63 1 0 13 64 1 0 15 65 1 0 49 92 1 0 51 93 1 0 51 94 1 0 51 95 1 0 8 56 1 0 8 57 1 0 8 58 1 0 28 75 1 0 20 68 1 0 20 69 1 0 20 70 1 0 36 80 1 0 25 72 1 0 25 73 1 0 25 74 1 0 45 87 1 0 45 88 1 0 45 89 1 0 M END PDB for NP0037483 (xylocarpin L)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 3.030 2.752 -3.296 0.00 0.00 C+0 HETATM 2 O UNK 0 1.784 2.084 -3.087 0.00 0.00 O+0 HETATM 3 C UNK 0 0.690 2.879 -3.284 0.00 0.00 C+0 HETATM 4 O UNK 0 0.733 4.068 -3.570 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.603 2.063 -3.087 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.760 2.830 -3.439 0.00 0.00 O+0 HETATM 7 C UNK 0 -1.914 3.045 -4.776 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.082 3.949 -5.019 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.217 2.556 -5.653 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.725 1.550 -1.624 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.213 2.573 -0.523 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.894 4.043 -0.734 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.700 2.270 -0.389 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.470 0.776 -0.147 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.660 0.071 0.126 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.548 0.778 1.090 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.709 2.071 0.868 0.00 0.00 C+0 HETATM 18 O UNK 0 0.700 1.836 0.866 0.00 0.00 O+0 HETATM 19 C UNK 0 1.475 2.794 1.452 0.00 0.00 C+0 HETATM 20 C UNK 0 2.902 2.338 1.484 0.00 0.00 C+0 HETATM 21 O UNK 0 1.082 3.875 1.861 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.749 -0.520 1.345 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.077 -0.964 2.687 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.449 -0.320 3.713 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.971 -0.791 5.035 0.00 0.00 C+0 HETATM 26 O UNK 0 0.387 0.562 3.570 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.039 -1.669 0.330 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.404 -2.143 0.533 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.205 -3.022 0.476 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.186 -3.602 1.892 0.00 0.00 C+0 HETATM 31 C UNK 0 0.947 -3.143 2.767 0.00 0.00 C+0 HETATM 32 O UNK 0 0.878 -3.239 3.989 0.00 0.00 O+0 HETATM 33 O UNK 0 2.075 -2.703 2.182 0.00 0.00 O+0 HETATM 34 C UNK 0 2.192 -2.299 0.798 0.00 0.00 C+0 HETATM 35 C UNK 0 3.646 -2.338 0.402 0.00 0.00 C+0 HETATM 36 C UNK 0 4.639 -3.279 0.808 0.00 0.00 C+0 HETATM 37 C UNK 0 5.816 -2.893 0.213 0.00 0.00 C+0 HETATM 38 O UNK 0 5.625 -1.771 -0.525 0.00 0.00 O+0 HETATM 39 C UNK 0 4.318 -1.433 -0.399 0.00 0.00 C+0 HETATM 40 C UNK 0 1.230 -3.079 -0.137 0.00 0.00 C+0 HETATM 41 C UNK 0 1.691 -4.569 -0.216 0.00 0.00 C+0 HETATM 42 C UNK 0 1.204 -2.510 -1.586 0.00 0.00 C+0 HETATM 43 O UNK 0 0.552 -3.467 -2.449 0.00 0.00 O+0 HETATM 44 C UNK 0 0.787 -3.345 -3.783 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.016 -4.358 -4.539 0.00 0.00 C+0 HETATM 46 O UNK 0 1.544 -2.534 -4.298 0.00 0.00 O+0 HETATM 47 C UNK 0 0.498 -1.145 -1.659 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.964 -1.130 -1.151 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.662 -2.122 -1.943 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.701 0.285 -1.410 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.715 0.124 -2.585 0.00 0.00 C+0 HETATM 52 H UNK 0 3.097 3.127 -4.322 0.00 0.00 H+0 HETATM 53 H UNK 0 3.152 3.565 -2.574 0.00 0.00 H+0 HETATM 54 H UNK 0 3.832 2.026 -3.139 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.514 1.201 -3.760 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.163 4.157 -6.090 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.002 3.461 -4.685 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.935 4.895 -4.493 0.00 0.00 H+0 HETATM 59 H UNK 0 0.286 1.277 -1.337 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.395 4.455 -1.614 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.231 4.641 0.121 0.00 0.00 H+0 HETATM 62 H UNK 0 0.182 4.206 -0.841 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.295 2.502 -1.275 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.183 2.765 0.463 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.368 0.426 -0.445 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.191 0.964 1.964 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.989 2.779 1.660 0.00 0.00 H+0 HETATM 68 H UNK 0 3.502 3.063 2.040 0.00 0.00 H+0 HETATM 69 H UNK 0 2.973 1.372 1.991 0.00 0.00 H+0 HETATM 70 H UNK 0 3.288 2.264 0.464 0.00 0.00 H+0 HETATM 71 H UNK 0 0.317 -0.321 1.319 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.284 -1.837 4.974 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.176 -0.723 5.782 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.819 -0.171 5.333 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.009 -1.377 0.641 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.798 -3.756 -0.094 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.133 -3.409 2.406 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.100 -4.695 1.837 0.00 0.00 H+0 HETATM 79 H UNK 0 1.942 -1.238 0.793 0.00 0.00 H+0 HETATM 80 H UNK 0 4.509 -4.130 1.464 0.00 0.00 H+0 HETATM 81 H UNK 0 6.824 -3.284 0.220 0.00 0.00 H+0 HETATM 82 H UNK 0 4.023 -0.540 -0.932 0.00 0.00 H+0 HETATM 83 H UNK 0 2.580 -4.675 -0.848 0.00 0.00 H+0 HETATM 84 H UNK 0 1.942 -4.983 0.766 0.00 0.00 H+0 HETATM 85 H UNK 0 0.913 -5.210 -0.647 0.00 0.00 H+0 HETATM 86 H UNK 0 2.233 -2.398 -1.944 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.082 -4.194 -4.360 0.00 0.00 H+0 HETATM 88 H UNK 0 0.178 -4.249 -5.610 0.00 0.00 H+0 HETATM 89 H UNK 0 0.276 -5.366 -4.232 0.00 0.00 H+0 HETATM 90 H UNK 0 0.498 -0.814 -2.704 0.00 0.00 H+0 HETATM 91 H UNK 0 1.114 -0.445 -1.091 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.361 -2.493 -1.362 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.270 1.037 -2.807 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.213 -0.192 -3.506 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.480 -0.628 -2.357 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 3 1 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 10 6 3 55 CONECT 6 5 7 CONECT 7 6 9 8 CONECT 8 7 56 57 58 CONECT 9 7 CONECT 10 5 50 11 59 CONECT 11 17 12 13 10 CONECT 12 11 60 61 62 CONECT 13 11 14 63 64 CONECT 14 16 13 15 50 CONECT 15 14 65 CONECT 16 14 17 66 22 CONECT 17 11 16 18 67 CONECT 18 17 19 CONECT 19 18 21 20 CONECT 20 19 68 69 70 CONECT 21 19 CONECT 22 23 16 27 71 CONECT 23 22 24 CONECT 24 23 26 25 CONECT 25 24 72 73 74 CONECT 26 24 CONECT 27 48 29 28 22 CONECT 28 27 75 CONECT 29 30 27 76 40 CONECT 30 29 31 77 78 CONECT 31 30 33 32 CONECT 32 31 CONECT 33 31 34 CONECT 34 40 33 35 79 CONECT 35 34 39 36 CONECT 36 37 35 80 CONECT 37 38 36 81 CONECT 38 39 37 CONECT 39 35 38 82 CONECT 40 34 42 41 29 CONECT 41 40 83 84 85 CONECT 42 43 40 47 86 CONECT 43 42 44 CONECT 44 43 46 45 CONECT 45 44 87 88 89 CONECT 46 44 CONECT 47 48 42 90 91 CONECT 48 27 49 47 50 CONECT 49 48 92 CONECT 50 10 14 51 48 CONECT 51 50 93 94 95 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 5 CONECT 56 8 CONECT 57 8 CONECT 58 8 CONECT 59 10 CONECT 60 12 CONECT 61 12 CONECT 62 12 CONECT 63 13 CONECT 64 13 CONECT 65 15 CONECT 66 16 CONECT 67 17 CONECT 68 20 CONECT 69 20 CONECT 70 20 CONECT 71 22 CONECT 72 25 CONECT 73 25 CONECT 74 25 CONECT 75 28 CONECT 76 29 CONECT 77 30 CONECT 78 30 CONECT 79 34 CONECT 80 36 CONECT 81 37 CONECT 82 39 CONECT 83 41 CONECT 84 41 CONECT 85 41 CONECT 86 42 CONECT 87 45 CONECT 88 45 CONECT 89 45 CONECT 90 47 CONECT 91 47 CONECT 92 49 CONECT 93 51 CONECT 94 51 CONECT 95 51 MASTER 0 0 0 0 0 0 0 0 95 0 200 0 END SMILES for NP0037483 (xylocarpin L)[H]O[C@@]12C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(O[H])[C@]4([H])C([H])([H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]4(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]1(O[H])[C@]2(C([H])([H])[H])[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H] INCHI for NP0037483 (xylocarpin L)InChI=1S/C35H44O16/c1-15(36)47-21-12-34(43)32(7)25(24(29(41)45-8)48-16(2)37)30(5)14-33(32,42)23(27(30)49-17(3)38)28(50-18(4)39)35(34,44)20-11-22(40)51-26(31(20,21)6)19-9-10-46-13-19/h9-10,13,20-21,23-28,42-44H,11-12,14H2,1-8H3/t20-,21+,23-,24-,25+,26+,27-,28-,30-,31+,32-,33+,34+,35-/m1/s1 3D Structure for NP0037483 (xylocarpin L) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C35H44O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 720.7210 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 720.26294 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (2R)-2-(acetyloxy)-2-[(1R,2S,4S,5S,6R,10R,11R,12R,13R,14R,15R,17S,18S)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadecan-18-yl]acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (R)-(methyl (acetyloxy)[(1R,2S,4S,5S,6R,10R,11R,12R,13R,14R,15R,17S,18S)-4,12,14-tris(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadecan-18-yl]acetate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]12C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(O[H])[C@]4([H])C([H])([H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]4(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]1(O[H])[C@]2(C([H])([H])[H])[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H44O16/c1-15(36)47-21-12-34(43)32(7)25(24(29(41)45-8)48-16(2)37)30(5)14-33(32,42)23(27(30)49-17(3)38)28(50-18(4)39)35(34,44)20-11-22(40)51-26(31(20,21)6)19-9-10-46-13-19/h9-10,13,20-21,23-28,42-44H,11-12,14H2,1-8H3/t20-,21+,23-,24-,25+,26+,27-,28-,30-,31+,32-,33+,34+,35-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WJAUNQLZJPTPBB-RIFVFNHGSA-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 limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Limonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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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 | 27023604 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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