Showing NP-Card for 15,16-epoxy-3-oxa-kauran-2-one (NP0027672)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 19:45:52 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:53:55 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0027672 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 15,16-epoxy-3-oxa-kauran-2-one | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 15,16-epoxy-3-oxa-kauran-2-one is found in rice leaves. It was first documented in 2004 (Kono, Y., et al.). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0027672 (15,16-epoxy-3-oxa-kauran-2-one)Mrv1652306192121453D 50 54 0 0 0 0 999 V2000 1.6571 -3.3958 -3.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 -2.1207 -2.7929 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7524 -1.4928 -4.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 -2.5673 -2.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 -2.0952 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6177 -2.4526 -1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -1.0895 -0.3767 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2447 -1.1812 -0.3767 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8318 -2.5254 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 -1.0701 -1.8652 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2864 -0.9688 -2.0284 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2790 0.2321 -1.2738 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1071 0.2445 0.2101 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2780 1.6087 0.8404 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2057 1.2704 2.3339 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2706 1.1610 2.7407 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1122 0.2006 1.8760 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6475 0.0607 0.3986 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9533 -0.0416 2.3858 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2348 -0.1538 3.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 -1.2512 2.2453 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 -0.7047 1.0416 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4117 -3.8995 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -3.1927 -3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -4.1246 -3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -0.6379 -4.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -2.2087 -4.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 -1.1559 -4.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 -0.0984 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 -1.2453 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 -3.3748 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 -2.5701 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -2.7220 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -0.0943 -2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 -0.8568 -3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 -1.8815 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 1.1467 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 0.2466 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 2.4297 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 1.8889 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7024 2.0430 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 0.8561 3.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 2.1606 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 0.5425 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 -0.7711 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 0.9417 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 0.0559 4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 0.5632 2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -1.1560 3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -1.1767 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 5 7 1 0 0 0 0 18 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 2 1 0 0 0 0 5 6 2 0 0 0 0 8 18 1 0 0 0 0 13 22 1 0 0 0 0 15 19 1 0 0 0 0 10 11 1 0 0 0 0 22 19 1 0 0 0 0 11 12 1 0 0 0 0 19 20 1 1 0 0 0 13 12 1 6 0 0 0 10 34 1 6 0 0 0 18 13 1 0 0 0 0 18 46 1 6 0 0 0 2 10 1 0 0 0 0 2 1 1 6 0 0 0 8 7 1 0 0 0 0 2 3 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 1 0 0 0 19 21 1 0 0 0 0 22 21 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 1 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 22 50 1 6 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 M END 3D MOL for NP0027672 (15,16-epoxy-3-oxa-kauran-2-one)RDKit 3D 50 54 0 0 0 0 0 0 0 0999 V2000 1.6571 -3.3958 -3.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 -2.1207 -2.7929 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7524 -1.4928 -4.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 -2.5673 -2.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 -2.0952 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6177 -2.4526 -1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -1.0895 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 -1.1812 -0.3767 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8318 -2.5254 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 -1.0701 -1.8652 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2864 -0.9688 -2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 0.2321 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 0.2445 0.2101 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2780 1.6087 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 1.2704 2.3339 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2706 1.1610 2.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 0.2006 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 0.0607 0.3986 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9533 -0.0416 2.3858 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2348 -0.1538 3.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 -1.2512 2.2453 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 -0.7047 1.0416 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4117 -3.8995 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -3.1927 -3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -4.1246 -3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -0.6379 -4.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -2.2087 -4.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 -1.1559 -4.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 -0.0984 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 -1.2453 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 -3.3748 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 -2.5701 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -2.7220 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -0.0943 -2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 -0.8568 -3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 -1.8815 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 1.1467 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 0.2466 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 2.4297 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 1.8889 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7024 2.0430 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 0.8561 3.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 2.1606 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 0.5425 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 -0.7711 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 0.9417 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 0.0559 4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 0.5632 2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -1.1560 3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -1.1767 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 5 7 1 0 18 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 4 2 1 0 5 6 2 0 8 18 1 0 13 22 1 0 15 19 1 0 10 11 1 0 22 19 1 0 11 12 1 0 19 20 1 1 13 12 1 6 10 34 1 6 18 13 1 0 18 46 1 6 2 10 1 0 2 1 1 6 8 7 1 0 2 3 1 0 8 10 1 0 8 9 1 1 19 21 1 0 22 21 1 0 7 29 1 0 7 30 1 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 14 39 1 0 14 40 1 0 15 41 1 1 16 42 1 0 16 43 1 0 17 44 1 0 17 45 1 0 22 50 1 6 20 47 1 0 20 48 1 0 20 49 1 0 1 23 1 0 1 24 1 0 1 25 1 0 3 26 1 0 3 27 1 0 3 28 1 0 9 31 1 0 9 32 1 0 9 33 1 0 M END 3D SDF for NP0027672 (15,16-epoxy-3-oxa-kauran-2-one)Mrv1652306192121453D 50 54 0 0 0 0 999 V2000 1.6571 -3.3958 -3.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 -2.1207 -2.7929 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7524 -1.4928 -4.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 -2.5673 -2.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 -2.0952 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6177 -2.4526 -1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -1.0895 -0.3767 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2447 -1.1812 -0.3767 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8318 -2.5254 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 -1.0701 -1.8652 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2864 -0.9688 -2.0284 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2790 0.2321 -1.2738 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1071 0.2445 0.2101 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2780 1.6087 0.8404 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2057 1.2704 2.3339 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2706 1.1610 2.7407 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1122 0.2006 1.8760 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6475 0.0607 0.3986 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9533 -0.0416 2.3858 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2348 -0.1538 3.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 -1.2512 2.2453 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 -0.7047 1.0416 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4117 -3.8995 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -3.1927 -3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -4.1246 -3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -0.6379 -4.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -2.2087 -4.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 -1.1559 -4.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 -0.0984 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 -1.2453 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 -3.3748 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 -2.5701 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -2.7220 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -0.0943 -2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 -0.8568 -3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 -1.8815 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 1.1467 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 0.2466 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 2.4297 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 1.8889 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7024 2.0430 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 0.8561 3.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 2.1606 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 0.5425 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 -0.7711 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 0.9417 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 0.0559 4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 0.5632 2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -1.1560 3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -1.1767 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 5 7 1 0 0 0 0 18 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 2 1 0 0 0 0 5 6 2 0 0 0 0 8 18 1 0 0 0 0 13 22 1 0 0 0 0 15 19 1 0 0 0 0 10 11 1 0 0 0 0 22 19 1 0 0 0 0 11 12 1 0 0 0 0 19 20 1 1 0 0 0 13 12 1 6 0 0 0 10 34 1 6 0 0 0 18 13 1 0 0 0 0 18 46 1 6 0 0 0 2 10 1 0 0 0 0 2 1 1 6 0 0 0 8 7 1 0 0 0 0 2 3 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 1 0 0 0 19 21 1 0 0 0 0 22 21 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 1 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 22 50 1 6 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 M END > <DATABASE_ID> NP0027672 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])([H])[C@@]12O[C@]1([H])[C@@]13C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]1([H])[C@]1(C([H])([H])[H])C([H])([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C19H28O3/c1-16(2)12-7-8-19-9-11(18(4)15(19)22-18)5-6-13(19)17(12,3)10-14(20)21-16/h11-13,15H,5-10H2,1-4H3/t11-,12+,13-,15-,17+,18-,19-/m0/s1 > <INCHI_KEY> LLKRJRVDKASBCG-DMKLJANJSA-N > <FORMULA> C19H28O3 > <MOLECULAR_WEIGHT> 304.43 > <EXACT_MASS> 304.203844762 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 50 > <JCHEM_AVERAGE_POLARIZABILITY> 34.06634022073663 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,4S,9S,10S,13S,14S,16R)-5,5,9,14-tetramethyl-6,15-dioxapentacyclo[11.3.1.0^{1,10}.0^{4,9}.0^{14,16}]heptadecan-7-one > <ALOGPS_LOGP> 3.10 > <JCHEM_LOGP> 3.0060313639999996 > <ALOGPS_LOGS> -5.06 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -4.229910356677262 > <JCHEM_POLAR_SURFACE_AREA> 38.83 > <JCHEM_REFRACTIVITY> 82.50779999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.65e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,4S,9S,10S,13S,14S,16R)-5,5,9,14-tetramethyl-6,15-dioxapentacyclo[11.3.1.0^{1,10}.0^{4,9}.0^{14,16}]heptadecan-7-one > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0027672 (15,16-epoxy-3-oxa-kauran-2-one)RDKit 3D 50 54 0 0 0 0 0 0 0 0999 V2000 1.6571 -3.3958 -3.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 -2.1207 -2.7929 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7524 -1.4928 -4.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 -2.5673 -2.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 -2.0952 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6177 -2.4526 -1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -1.0895 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 -1.1812 -0.3767 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8318 -2.5254 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 -1.0701 -1.8652 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2864 -0.9688 -2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 0.2321 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 0.2445 0.2101 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2780 1.6087 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 1.2704 2.3339 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2706 1.1610 2.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 0.2006 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 0.0607 0.3986 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9533 -0.0416 2.3858 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2348 -0.1538 3.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 -1.2512 2.2453 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 -0.7047 1.0416 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4117 -3.8995 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -3.1927 -3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -4.1246 -3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -0.6379 -4.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -2.2087 -4.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 -1.1559 -4.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 -0.0984 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 -1.2453 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 -3.3748 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 -2.5701 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -2.7220 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -0.0943 -2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 -0.8568 -3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 -1.8815 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 1.1467 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 0.2466 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 2.4297 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 1.8889 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7024 2.0430 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 0.8561 3.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 2.1606 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 0.5425 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 -0.7711 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 0.9417 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 0.0559 4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 0.5632 2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -1.1560 3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -1.1767 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 5 7 1 0 18 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 4 2 1 0 5 6 2 0 8 18 1 0 13 22 1 0 15 19 1 0 10 11 1 0 22 19 1 0 11 12 1 0 19 20 1 1 13 12 1 6 10 34 1 6 18 13 1 0 18 46 1 6 2 10 1 0 2 1 1 6 8 7 1 0 2 3 1 0 8 10 1 0 8 9 1 1 19 21 1 0 22 21 1 0 7 29 1 0 7 30 1 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 14 39 1 0 14 40 1 0 15 41 1 1 16 42 1 0 16 43 1 0 17 44 1 0 17 45 1 0 22 50 1 6 20 47 1 0 20 48 1 0 20 49 1 0 1 23 1 0 1 24 1 0 1 25 1 0 3 26 1 0 3 27 1 0 3 28 1 0 9 31 1 0 9 32 1 0 9 33 1 0 M END PDB for NP0027672 (15,16-epoxy-3-oxa-kauran-2-one)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 1.657 -3.396 -3.019 0.00 0.00 C+0 HETATM 2 C UNK 0 2.486 -2.121 -2.793 0.00 0.00 C+0 HETATM 3 C UNK 0 2.752 -1.493 -4.175 0.00 0.00 C+0 HETATM 4 O UNK 0 3.787 -2.567 -2.325 0.00 0.00 O+0 HETATM 5 C UNK 0 4.463 -2.095 -1.262 0.00 0.00 C+0 HETATM 6 O UNK 0 5.618 -2.453 -1.042 0.00 0.00 O+0 HETATM 7 C UNK 0 3.781 -1.089 -0.377 0.00 0.00 C+0 HETATM 8 C UNK 0 2.245 -1.181 -0.377 0.00 0.00 C+0 HETATM 9 C UNK 0 1.832 -2.525 0.263 0.00 0.00 C+0 HETATM 10 C UNK 0 1.814 -1.070 -1.865 0.00 0.00 C+0 HETATM 11 C UNK 0 0.286 -0.969 -2.028 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.279 0.232 -1.274 0.00 0.00 C+0 HETATM 13 C UNK 0 0.107 0.245 0.210 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.278 1.609 0.840 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.206 1.270 2.334 0.00 0.00 C+0 HETATM 16 C UNK 0 1.271 1.161 2.741 0.00 0.00 C+0 HETATM 17 C UNK 0 2.112 0.201 1.876 0.00 0.00 C+0 HETATM 18 C UNK 0 1.648 0.061 0.399 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.953 -0.042 2.386 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.235 -0.154 3.125 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.216 -1.251 2.245 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.754 -0.705 1.042 0.00 0.00 C+0 HETATM 23 H UNK 0 1.412 -3.900 -2.082 0.00 0.00 H+0 HETATM 24 H UNK 0 0.723 -3.193 -3.552 0.00 0.00 H+0 HETATM 25 H UNK 0 2.225 -4.125 -3.610 0.00 0.00 H+0 HETATM 26 H UNK 0 3.433 -0.638 -4.089 0.00 0.00 H+0 HETATM 27 H UNK 0 3.248 -2.209 -4.841 0.00 0.00 H+0 HETATM 28 H UNK 0 1.830 -1.156 -4.658 0.00 0.00 H+0 HETATM 29 H UNK 0 4.115 -0.098 -0.708 0.00 0.00 H+0 HETATM 30 H UNK 0 4.162 -1.245 0.640 0.00 0.00 H+0 HETATM 31 H UNK 0 2.350 -3.375 -0.191 0.00 0.00 H+0 HETATM 32 H UNK 0 2.089 -2.570 1.325 0.00 0.00 H+0 HETATM 33 H UNK 0 0.762 -2.722 0.170 0.00 0.00 H+0 HETATM 34 H UNK 0 2.203 -0.094 -2.200 0.00 0.00 H+0 HETATM 35 H UNK 0 0.030 -0.857 -3.088 0.00 0.00 H+0 HETATM 36 H UNK 0 -0.209 -1.882 -1.681 0.00 0.00 H+0 HETATM 37 H UNK 0 0.094 1.147 -1.754 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.370 0.247 -1.391 0.00 0.00 H+0 HETATM 39 H UNK 0 0.386 2.430 0.549 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.304 1.889 0.568 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.702 2.043 2.930 0.00 0.00 H+0 HETATM 42 H UNK 0 1.348 0.856 3.791 0.00 0.00 H+0 HETATM 43 H UNK 0 1.720 2.161 2.674 0.00 0.00 H+0 HETATM 44 H UNK 0 3.155 0.543 1.898 0.00 0.00 H+0 HETATM 45 H UNK 0 2.131 -0.771 2.376 0.00 0.00 H+0 HETATM 46 H UNK 0 2.091 0.942 -0.096 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.079 0.056 4.188 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.966 0.563 2.738 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.668 -1.156 3.040 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.593 -1.177 0.553 0.00 0.00 H+0 CONECT 1 2 23 24 25 CONECT 2 4 10 1 3 CONECT 3 2 26 27 28 CONECT 4 5 2 CONECT 5 4 7 6 CONECT 6 5 CONECT 7 5 8 29 30 CONECT 8 18 7 10 9 CONECT 9 8 31 32 33 CONECT 10 11 34 2 8 CONECT 11 10 12 35 36 CONECT 12 11 13 37 38 CONECT 13 14 22 12 18 CONECT 14 13 15 39 40 CONECT 15 14 16 19 41 CONECT 16 15 17 42 43 CONECT 17 18 16 44 45 CONECT 18 17 8 13 46 CONECT 19 15 22 20 21 CONECT 20 19 47 48 49 CONECT 21 19 22 CONECT 22 13 19 21 50 CONECT 23 1 CONECT 24 1 CONECT 25 1 CONECT 26 3 CONECT 27 3 CONECT 28 3 CONECT 29 7 CONECT 30 7 CONECT 31 9 CONECT 32 9 CONECT 33 9 CONECT 34 10 CONECT 35 11 CONECT 36 11 CONECT 37 12 CONECT 38 12 CONECT 39 14 CONECT 40 14 CONECT 41 15 CONECT 42 16 CONECT 43 16 CONECT 44 17 CONECT 45 17 CONECT 46 18 CONECT 47 20 CONECT 48 20 CONECT 49 20 CONECT 50 22 MASTER 0 0 0 0 0 0 0 0 50 0 108 0 END SMILES for NP0027672 (15,16-epoxy-3-oxa-kauran-2-one)[H]C([H])([H])[C@@]12O[C@]1([H])[C@@]13C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]1([H])[C@]1(C([H])([H])[H])C([H])([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H] INCHI for NP0027672 (15,16-epoxy-3-oxa-kauran-2-one)InChI=1S/C19H28O3/c1-16(2)12-7-8-19-9-11(18(4)15(19)22-18)5-6-13(19)17(12,3)10-14(20)21-16/h11-13,15H,5-10H2,1-4H3/t11-,12+,13-,15-,17+,18-,19-/m0/s1 3D Structure for NP0027672 (15,16-epoxy-3-oxa-kauran-2-one) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C19H28O3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 304.4300 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 304.20384 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,4S,9S,10S,13S,14S,16R)-5,5,9,14-tetramethyl-6,15-dioxapentacyclo[11.3.1.0^{1,10}.0^{4,9}.0^{14,16}]heptadecan-7-one | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,4S,9S,10S,13S,14S,16R)-5,5,9,14-tetramethyl-6,15-dioxapentacyclo[11.3.1.0^{1,10}.0^{4,9}.0^{14,16}]heptadecan-7-one | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C([H])([H])[C@@]12O[C@]1([H])[C@@]13C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]1([H])[C@]1(C([H])([H])[H])C([H])([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C19H28O3/c1-16(2)12-7-8-19-9-11(18(4)15(19)22-18)5-6-13(19)17(12,3)10-14(20)21-16/h11-13,15H,5-10H2,1-4H3/t11-,12+,13-,15-,17+,18-,19-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LLKRJRVDKASBCG-DMKLJANJSA-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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