Showing NP-Card for 6-cis-amentadione-1'-methyl ether (NP0043330)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:46:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043330 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 6-cis-amentadione-1'-methyl ether | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 6-cis-amentadione-1'-methyl ether is found in Cystoseira usneoides. It was first documented in 2013 (Reyes, C., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043330 (6-cis-amentadione-1'-methyl ether)Mrv1652306212102463D 73 73 0 0 0 0 999 V2000 2.1882 -5.2258 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 -4.2762 -0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 -2.9993 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 -2.3304 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -2.9789 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -1.0340 -1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 -0.4067 -1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 0.8729 -2.3246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 -1.0526 -1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -2.3600 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -3.0253 -1.0257 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3419 -2.2943 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4011 -1.4944 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 -1.1944 -1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 -0.7669 0.8737 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4064 0.5782 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 1.1846 0.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 1.2572 2.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2639 0.9004 3.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 1.7366 4.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3715 -0.2846 3.9571 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1094 0.1052 4.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9301 -0.3822 2.8800 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3025 0.2998 2.7273 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1745 0.1522 3.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.7693 2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 2.7028 3.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 2.0193 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 3.2469 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 3.5540 -0.7370 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7576 4.4059 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 4.2781 -1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 2.3341 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -5.1434 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 -5.1193 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 -6.2258 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 -2.2255 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9969 -3.5767 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 -3.6204 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -0.4974 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 1.3133 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 -0.5378 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 -4.0560 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -3.1121 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0093 -2.4248 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 -1.5434 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 -0.1157 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 -1.6664 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 -1.3853 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1342 -0.5809 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 2.1634 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 2.5896 4.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 1.1306 5.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 2.1316 5.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 -1.0885 3.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 -0.7179 4.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 -0.3577 4.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 1.1882 4.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 -1.4655 2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 -0.2415 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.1900 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1735 0.5643 3.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 0.6857 4.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 -0.9021 4.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 1.1414 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 4.1019 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 5.3825 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 4.5682 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 3.9059 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 5.2423 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 3.6740 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 4.4550 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 1.9499 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 16 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 3 2 1 0 0 0 0 13 14 1 0 0 0 0 9 10 1 0 0 0 0 16 17 2 0 0 0 0 2 1 1 0 0 0 0 19 21 1 0 0 0 0 6 7 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 10 3 2 0 0 0 0 24 26 1 0 0 0 0 11 12 1 0 0 0 0 26 28 1 0 0 0 0 3 4 1 0 0 0 0 28 29 2 0 0 0 0 12 13 2 0 0 0 0 29 30 1 0 0 0 0 4 6 2 0 0 0 0 30 31 1 0 0 0 0 13 15 1 0 0 0 0 24 25 1 0 0 0 0 7 8 1 0 0 0 0 26 27 2 0 0 0 0 15 16 1 0 0 0 0 30 32 1 0 0 0 0 7 9 2 0 0 0 0 30 33 1 0 0 0 0 24 61 1 0 0 0 0 6 40 1 0 0 0 0 9 42 1 0 0 0 0 8 41 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 18 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 M END 3D MOL for NP0043330 (6-cis-amentadione-1'-methyl ether)RDKit 3D 73 73 0 0 0 0 0 0 0 0999 V2000 2.1882 -5.2258 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 -4.2762 -0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 -2.9993 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 -2.3304 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -2.9789 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -1.0340 -1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 -0.4067 -1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 0.8729 -2.3246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 -1.0526 -1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -2.3600 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -3.0253 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 -2.2943 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4011 -1.4944 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 -1.1944 -1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 -0.7669 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4064 0.5782 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 1.1846 0.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 1.2572 2.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2639 0.9004 3.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 1.7366 4.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3715 -0.2846 3.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 0.1052 4.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 -0.3822 2.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 0.2998 2.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 0.1522 3.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.7693 2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 2.7028 3.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 2.0193 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 3.2469 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 3.5540 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7576 4.4059 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 4.2781 -1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 2.3341 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -5.1434 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 -5.1193 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 -6.2258 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 -2.2255 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9969 -3.5767 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 -3.6204 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -0.4974 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 1.3133 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 -0.5378 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 -4.0560 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -3.1121 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0093 -2.4248 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 -1.5434 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 -0.1157 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 -1.6664 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 -1.3853 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1342 -0.5809 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 2.1634 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 2.5896 4.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 1.1306 5.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 2.1316 5.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 -1.0885 3.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 -0.7179 4.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 -0.3577 4.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 1.1882 4.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 -1.4655 2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 -0.2415 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.1900 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1735 0.5643 3.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 0.6857 4.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 -0.9021 4.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 1.1414 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 4.1019 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 5.3825 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 4.5682 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 3.9059 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 5.2423 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 3.6740 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 4.4550 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 1.9499 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 16 18 1 0 4 5 1 0 18 19 2 0 19 20 1 0 3 2 1 0 13 14 1 0 9 10 1 0 16 17 2 0 2 1 1 0 19 21 1 0 6 7 1 0 21 22 1 0 10 11 1 0 22 23 1 0 23 24 1 0 10 3 2 0 24 26 1 0 11 12 1 0 26 28 1 0 3 4 1 0 28 29 2 0 12 13 2 0 29 30 1 0 4 6 2 0 30 31 1 0 13 15 1 0 24 25 1 0 7 8 1 0 26 27 2 0 15 16 1 0 30 32 1 0 7 9 2 0 30 33 1 0 24 61 1 0 6 40 1 0 9 42 1 0 8 41 1 0 5 37 1 0 5 38 1 0 5 39 1 0 1 34 1 0 1 35 1 0 1 36 1 0 11 43 1 0 11 44 1 0 12 45 1 0 15 49 1 0 15 50 1 0 18 51 1 0 20 52 1 0 20 53 1 0 20 54 1 0 14 46 1 0 14 47 1 0 14 48 1 0 21 55 1 0 21 56 1 0 22 57 1 0 22 58 1 0 23 59 1 0 23 60 1 0 28 65 1 0 29 66 1 0 31 67 1 0 31 68 1 0 31 69 1 0 25 62 1 0 25 63 1 0 25 64 1 0 32 70 1 0 32 71 1 0 32 72 1 0 33 73 1 0 M END 3D SDF for NP0043330 (6-cis-amentadione-1'-methyl ether)Mrv1652306212102463D 73 73 0 0 0 0 999 V2000 2.1882 -5.2258 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 -4.2762 -0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 -2.9993 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 -2.3304 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -2.9789 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -1.0340 -1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 -0.4067 -1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 0.8729 -2.3246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 -1.0526 -1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -2.3600 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -3.0253 -1.0257 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3419 -2.2943 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4011 -1.4944 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 -1.1944 -1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 -0.7669 0.8737 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4064 0.5782 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 1.1846 0.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 1.2572 2.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2639 0.9004 3.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 1.7366 4.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3715 -0.2846 3.9571 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1094 0.1052 4.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9301 -0.3822 2.8800 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3025 0.2998 2.7273 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1745 0.1522 3.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.7693 2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 2.7028 3.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 2.0193 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 3.2469 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 3.5540 -0.7370 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7576 4.4059 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 4.2781 -1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 2.3341 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -5.1434 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 -5.1193 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 -6.2258 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 -2.2255 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9969 -3.5767 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 -3.6204 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -0.4974 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 1.3133 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 -0.5378 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 -4.0560 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -3.1121 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0093 -2.4248 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 -1.5434 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 -0.1157 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 -1.6664 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 -1.3853 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1342 -0.5809 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 2.1634 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 2.5896 4.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 1.1306 5.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 2.1316 5.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 -1.0885 3.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 -0.7179 4.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 -0.3577 4.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 1.1882 4.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 -1.4655 2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 -0.2415 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.1900 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1735 0.5643 3.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 0.6857 4.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 -0.9021 4.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 1.1414 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 4.1019 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 5.3825 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 4.5682 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 3.9059 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 5.2423 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 3.6740 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 4.4550 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 1.9499 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 16 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 3 2 1 0 0 0 0 13 14 1 0 0 0 0 9 10 1 0 0 0 0 16 17 2 0 0 0 0 2 1 1 0 0 0 0 19 21 1 0 0 0 0 6 7 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 10 3 2 0 0 0 0 24 26 1 0 0 0 0 11 12 1 0 0 0 0 26 28 1 0 0 0 0 3 4 1 0 0 0 0 28 29 2 0 0 0 0 12 13 2 0 0 0 0 29 30 1 0 0 0 0 4 6 2 0 0 0 0 30 31 1 0 0 0 0 13 15 1 0 0 0 0 24 25 1 0 0 0 0 7 8 1 0 0 0 0 26 27 2 0 0 0 0 15 16 1 0 0 0 0 30 32 1 0 0 0 0 7 9 2 0 0 0 0 30 33 1 0 0 0 0 24 61 1 0 0 0 0 6 40 1 0 0 0 0 9 42 1 0 0 0 0 8 41 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 18 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 M END > <DATABASE_ID> NP0043330 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C(=C(OC([H])([H])[H])C(=C1[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H40O5/c1-19(9-8-10-21(3)26(31)13-14-28(5,6)32)15-24(29)16-20(2)11-12-23-18-25(30)17-22(4)27(23)33-7/h11,13-15,17-18,21,30,32H,8-10,12,16H2,1-7H3/b14-13+,19-15-,20-11+/t21-/m0/s1 > <INCHI_KEY> SOAOSAITFDKYRN-MNSCJYNNSA-N > <FORMULA> C28H40O5 > <MOLECULAR_WEIGHT> 456.623 > <EXACT_MASS> 456.287574388 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 73 > <JCHEM_AVERAGE_POLARIZABILITY> 51.78995037548834 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,6Z,11S,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione > <ALOGPS_LOGP> 5.22 > <JCHEM_LOGP> 6.484192547333334 > <ALOGPS_LOGS> -5.88 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.980530153653227 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.99649874211654 > <JCHEM_PKA_STRONGEST_BASIC> -2.8049234910180028 > <JCHEM_POLAR_SURFACE_AREA> 83.83 > <JCHEM_REFRACTIVITY> 137.5547 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.07e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,6Z,11S,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043330 (6-cis-amentadione-1'-methyl ether)RDKit 3D 73 73 0 0 0 0 0 0 0 0999 V2000 2.1882 -5.2258 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 -4.2762 -0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 -2.9993 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 -2.3304 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -2.9789 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -1.0340 -1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 -0.4067 -1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 0.8729 -2.3246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 -1.0526 -1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -2.3600 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -3.0253 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 -2.2943 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4011 -1.4944 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 -1.1944 -1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 -0.7669 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4064 0.5782 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 1.1846 0.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 1.2572 2.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2639 0.9004 3.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 1.7366 4.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3715 -0.2846 3.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 0.1052 4.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 -0.3822 2.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 0.2998 2.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 0.1522 3.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.7693 2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 2.7028 3.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 2.0193 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 3.2469 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 3.5540 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7576 4.4059 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 4.2781 -1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 2.3341 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -5.1434 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 -5.1193 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 -6.2258 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 -2.2255 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9969 -3.5767 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 -3.6204 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -0.4974 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 1.3133 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 -0.5378 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 -4.0560 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -3.1121 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0093 -2.4248 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 -1.5434 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 -0.1157 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 -1.6664 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 -1.3853 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1342 -0.5809 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 2.1634 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 2.5896 4.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 1.1306 5.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 2.1316 5.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 -1.0885 3.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 -0.7179 4.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 -0.3577 4.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 1.1882 4.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 -1.4655 2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 -0.2415 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.1900 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1735 0.5643 3.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 0.6857 4.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 -0.9021 4.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 1.1414 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 4.1019 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 5.3825 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 4.5682 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 3.9059 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 5.2423 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 3.6740 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 4.4550 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 1.9499 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 16 18 1 0 4 5 1 0 18 19 2 0 19 20 1 0 3 2 1 0 13 14 1 0 9 10 1 0 16 17 2 0 2 1 1 0 19 21 1 0 6 7 1 0 21 22 1 0 10 11 1 0 22 23 1 0 23 24 1 0 10 3 2 0 24 26 1 0 11 12 1 0 26 28 1 0 3 4 1 0 28 29 2 0 12 13 2 0 29 30 1 0 4 6 2 0 30 31 1 0 13 15 1 0 24 25 1 0 7 8 1 0 26 27 2 0 15 16 1 0 30 32 1 0 7 9 2 0 30 33 1 0 24 61 1 0 6 40 1 0 9 42 1 0 8 41 1 0 5 37 1 0 5 38 1 0 5 39 1 0 1 34 1 0 1 35 1 0 1 36 1 0 11 43 1 0 11 44 1 0 12 45 1 0 15 49 1 0 15 50 1 0 18 51 1 0 20 52 1 0 20 53 1 0 20 54 1 0 14 46 1 0 14 47 1 0 14 48 1 0 21 55 1 0 21 56 1 0 22 57 1 0 22 58 1 0 23 59 1 0 23 60 1 0 28 65 1 0 29 66 1 0 31 67 1 0 31 68 1 0 31 69 1 0 25 62 1 0 25 63 1 0 25 64 1 0 32 70 1 0 32 71 1 0 32 72 1 0 33 73 1 0 M END PDB for NP0043330 (6-cis-amentadione-1'-methyl ether)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 2.188 -5.226 -1.420 0.00 0.00 C+0 HETATM 2 O UNK 0 2.045 -4.276 -0.361 0.00 0.00 O+0 HETATM 3 C UNK 0 2.074 -2.999 -0.866 0.00 0.00 C+0 HETATM 4 C UNK 0 3.307 -2.330 -0.970 0.00 0.00 C+0 HETATM 5 C UNK 0 4.600 -2.979 -0.565 0.00 0.00 C+0 HETATM 6 C UNK 0 3.330 -1.034 -1.501 0.00 0.00 C+0 HETATM 7 C UNK 0 2.144 -0.407 -1.859 0.00 0.00 C+0 HETATM 8 O UNK 0 2.212 0.873 -2.325 0.00 0.00 O+0 HETATM 9 C UNK 0 0.922 -1.053 -1.716 0.00 0.00 C+0 HETATM 10 C UNK 0 0.866 -2.360 -1.201 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.483 -3.025 -1.026 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.342 -2.294 -0.027 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.401 -1.494 -0.268 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.970 -1.194 -1.629 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.081 -0.767 0.874 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.406 0.578 1.144 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.721 1.185 0.318 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.718 1.257 2.428 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.264 0.900 3.644 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.633 1.737 4.847 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.371 -0.285 3.957 0.00 0.00 C+0 HETATM 22 C UNK 0 0.109 0.105 4.082 0.00 0.00 C+0 HETATM 23 C UNK 0 0.930 -0.382 2.880 0.00 0.00 C+0 HETATM 24 C UNK 0 2.303 0.300 2.727 0.00 0.00 C+0 HETATM 25 C UNK 0 3.175 0.152 3.972 0.00 0.00 C+0 HETATM 26 C UNK 0 2.141 1.769 2.326 0.00 0.00 C+0 HETATM 27 O UNK 0 2.487 2.703 3.047 0.00 0.00 O+0 HETATM 28 C UNK 0 1.515 2.019 0.997 0.00 0.00 C+0 HETATM 29 C UNK 0 1.179 3.247 0.573 0.00 0.00 C+0 HETATM 30 C UNK 0 0.494 3.554 -0.737 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.758 4.406 -0.506 0.00 0.00 C+0 HETATM 32 C UNK 0 1.457 4.278 -1.677 0.00 0.00 C+0 HETATM 33 O UNK 0 0.098 2.334 -1.381 0.00 0.00 O+0 HETATM 34 H UNK 0 3.168 -5.143 -1.901 0.00 0.00 H+0 HETATM 35 H UNK 0 1.393 -5.119 -2.166 0.00 0.00 H+0 HETATM 36 H UNK 0 2.110 -6.226 -0.983 0.00 0.00 H+0 HETATM 37 H UNK 0 5.347 -2.225 -0.291 0.00 0.00 H+0 HETATM 38 H UNK 0 4.997 -3.577 -1.390 0.00 0.00 H+0 HETATM 39 H UNK 0 4.463 -3.620 0.312 0.00 0.00 H+0 HETATM 40 H UNK 0 4.268 -0.497 -1.618 0.00 0.00 H+0 HETATM 41 H UNK 0 1.345 1.313 -2.172 0.00 0.00 H+0 HETATM 42 H UNK 0 0.007 -0.538 -1.995 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.376 -4.056 -0.670 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.958 -3.112 -2.008 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.009 -2.425 1.003 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.006 -1.543 -1.686 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.960 -0.116 -1.817 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.420 -1.666 -2.446 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.068 -1.385 1.776 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.134 -0.581 0.633 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.303 2.163 2.296 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.267 2.590 4.581 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.184 1.131 5.574 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.736 2.132 5.333 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.493 -1.089 3.227 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.706 -0.718 4.909 0.00 0.00 H+0 HETATM 57 H UNK 0 0.517 -0.358 4.989 0.00 0.00 H+0 HETATM 58 H UNK 0 0.217 1.188 4.208 0.00 0.00 H+0 HETATM 59 H UNK 0 1.080 -1.466 2.976 0.00 0.00 H+0 HETATM 60 H UNK 0 0.349 -0.242 1.962 0.00 0.00 H+0 HETATM 61 H UNK 0 2.837 -0.190 1.902 0.00 0.00 H+0 HETATM 62 H UNK 0 4.173 0.564 3.792 0.00 0.00 H+0 HETATM 63 H UNK 0 2.756 0.686 4.832 0.00 0.00 H+0 HETATM 64 H UNK 0 3.290 -0.902 4.244 0.00 0.00 H+0 HETATM 65 H UNK 0 1.315 1.141 0.398 0.00 0.00 H+0 HETATM 66 H UNK 0 1.408 4.102 1.208 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.511 5.383 -0.076 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.295 4.568 -1.448 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.461 3.906 0.169 0.00 0.00 H+0 HETATM 70 H UNK 0 1.779 5.242 -1.269 0.00 0.00 H+0 HETATM 71 H UNK 0 2.352 3.674 -1.870 0.00 0.00 H+0 HETATM 72 H UNK 0 0.989 4.455 -2.653 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.612 1.950 -0.812 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 3 1 CONECT 3 2 10 4 CONECT 4 5 3 6 CONECT 5 4 37 38 39 CONECT 6 7 4 40 CONECT 7 6 8 9 CONECT 8 7 41 CONECT 9 10 7 42 CONECT 10 9 11 3 CONECT 11 10 12 43 44 CONECT 12 11 13 45 CONECT 13 14 12 15 CONECT 14 13 46 47 48 CONECT 15 13 16 49 50 CONECT 16 18 17 15 CONECT 17 16 CONECT 18 16 19 51 CONECT 19 18 20 21 CONECT 20 19 52 53 54 CONECT 21 19 22 55 56 CONECT 22 21 23 57 58 CONECT 23 22 24 59 60 CONECT 24 23 26 25 61 CONECT 25 24 62 63 64 CONECT 26 24 28 27 CONECT 27 26 CONECT 28 26 29 65 CONECT 29 28 30 66 CONECT 30 29 31 32 33 CONECT 31 30 67 68 69 CONECT 32 30 70 71 72 CONECT 33 30 73 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 5 CONECT 38 5 CONECT 39 5 CONECT 40 6 CONECT 41 8 CONECT 42 9 CONECT 43 11 CONECT 44 11 CONECT 45 12 CONECT 46 14 CONECT 47 14 CONECT 48 14 CONECT 49 15 CONECT 50 15 CONECT 51 18 CONECT 52 20 CONECT 53 20 CONECT 54 20 CONECT 55 21 CONECT 56 21 CONECT 57 22 CONECT 58 22 CONECT 59 23 CONECT 60 23 CONECT 61 24 CONECT 62 25 CONECT 63 25 CONECT 64 25 CONECT 65 28 CONECT 66 29 CONECT 67 31 CONECT 68 31 CONECT 69 31 CONECT 70 32 CONECT 71 32 CONECT 72 32 CONECT 73 33 MASTER 0 0 0 0 0 0 0 0 73 0 146 0 END SMILES for NP0043330 (6-cis-amentadione-1'-methyl ether)[H]OC1=C([H])C(=C(OC([H])([H])[H])C(=C1[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0043330 (6-cis-amentadione-1'-methyl ether)InChI=1S/C28H40O5/c1-19(9-8-10-21(3)26(31)13-14-28(5,6)32)15-24(29)16-20(2)11-12-23-18-25(30)17-22(4)27(23)33-7/h11,13-15,17-18,21,30,32H,8-10,12,16H2,1-7H3/b14-13+,19-15-,20-11+/t21-/m0/s1 3D Structure for NP0043330 (6-cis-amentadione-1'-methyl ether) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H40O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 456.6230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 456.28757 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,6Z,11S,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,6Z,11S,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C(=C(OC([H])([H])[H])C(=C1[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H40O5/c1-19(9-8-10-21(3)26(31)13-14-28(5,6)32)15-24(29)16-20(2)11-12-23-18-25(30)17-22(4)27(23)33-7/h11,13-15,17-18,21,30,32H,8-10,12,16H2,1-7H3/b14-13+,19-15-,20-11+/t21-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SOAOSAITFDKYRN-MNSCJYNNSA-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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