Showing NP-Card for Magnicol E (NP0003372)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:39:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003372 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Magnicol E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Magnicol E is found in Fusarium heterosporum. It was first documented in 2000 (PMID: 10956462). Based on a literature review very few articles have been published on (4S)-1,2,4-trihydroxy-2-methyl-5-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyltetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]Pentadec-11-en-7-yl]pentan-3-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003372 (Magnicol E)Mrv1652306242117473D 69 72 0 0 0 0 999 V2000 -5.5048 -0.8490 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3220 -1.2564 -1.1907 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2954 -0.5523 -2.5206 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1035 0.3797 -2.5137 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6734 0.4618 -1.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0102 -0.8755 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2212 -1.5210 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 -1.0186 0.7370 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0059 -1.1780 2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 -1.8969 0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2157 -1.0052 -0.4058 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9709 0.3779 0.1635 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4789 1.3232 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 0.6313 1.4619 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1170 0.5561 1.5560 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8331 1.4246 0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -0.8002 1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 -1.6120 2.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 -1.2441 1.0451 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0852 -0.4267 1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 -2.5833 1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 -1.0608 -0.4409 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3688 -1.4634 -0.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 0.3404 0.2879 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2221 0.8170 -0.9681 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2475 2.2975 -1.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6914 2.7758 -1.0063 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4372 1.5887 -0.4294 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3265 1.6717 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 -1.7153 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1427 -0.1432 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 -0.4064 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 -2.3442 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1708 -1.2645 -3.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2374 0.0089 -2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 1.3364 -2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2577 -0.0822 -3.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -2.5387 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 -0.2226 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 -1.9087 2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 -1.6663 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 -2.5304 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -2.5804 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -0.9907 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 -1.4259 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 2.3474 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 0.9482 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 1.2373 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -0.1360 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 1.6594 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 0.9845 2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 2.3579 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 -0.8918 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0030 -0.5257 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 0.5990 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -3.0395 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 0.0187 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -1.7019 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5286 -1.0621 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 1.0877 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 0.2815 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 2.8374 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 2.6539 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 3.1121 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 3.6054 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 1.5891 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 0.7245 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 1.9690 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 2.5158 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 6 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 6 2 1 0 0 0 0 24 8 1 0 0 0 0 25 5 1 0 0 0 0 28 5 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 6 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 1 0 0 0 16 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 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 24 60 1 1 0 0 0 25 61 1 6 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 1 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END 3D MOL for NP0003372 (Magnicol E)RDKit 3D 69 72 0 0 0 0 0 0 0 0999 V2000 -5.5048 -0.8490 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3220 -1.2564 -1.1907 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2954 -0.5523 -2.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1035 0.3797 -2.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 0.4618 -1.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0102 -0.8755 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2212 -1.5210 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 -1.0186 0.7370 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0059 -1.1780 2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 -1.8969 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 -1.0052 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 0.3779 0.1635 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4789 1.3232 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 0.6313 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 0.5561 1.5560 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8331 1.4246 0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -0.8002 1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 -1.6120 2.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 -1.2441 1.0451 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0852 -0.4267 1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 -2.5833 1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 -1.0608 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3688 -1.4634 -0.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 0.3404 0.2879 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2221 0.8170 -0.9681 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2475 2.2975 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 2.7758 -1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 1.5887 -0.4294 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3265 1.6717 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 -1.7153 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1427 -0.1432 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 -0.4064 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 -2.3442 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1708 -1.2645 -3.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2374 0.0089 -2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 1.3364 -2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2577 -0.0822 -3.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -2.5387 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 -0.2226 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 -1.9087 2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 -1.6663 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 -2.5304 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -2.5804 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -0.9907 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 -1.4259 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 2.3474 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 0.9482 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 1.2373 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -0.1360 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 1.6594 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 0.9845 2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 2.3579 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 -0.8918 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0030 -0.5257 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 0.5990 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -3.0395 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 0.0187 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -1.7019 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5286 -1.0621 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 1.0877 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 0.2815 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 2.8374 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 2.6539 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 3.1121 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 3.6054 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 1.5891 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 0.7245 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 1.9690 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 2.5158 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 1 6 19 22 1 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 6 2 1 0 24 8 1 0 25 5 1 0 28 5 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 6 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 7 38 1 0 9 39 1 0 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 11 44 1 0 11 45 1 0 13 46 1 0 13 47 1 0 13 48 1 0 14 49 1 0 14 50 1 0 15 51 1 1 16 52 1 0 20 53 1 0 20 54 1 0 20 55 1 0 21 56 1 0 22 57 1 0 22 58 1 0 23 59 1 0 24 60 1 1 25 61 1 6 26 62 1 0 26 63 1 0 27 64 1 0 27 65 1 0 28 66 1 1 29 67 1 0 29 68 1 0 29 69 1 0 M END 3D SDF for NP0003372 (Magnicol E)Mrv1652306242117473D 69 72 0 0 0 0 999 V2000 -5.5048 -0.8490 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3220 -1.2564 -1.1907 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2954 -0.5523 -2.5206 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1035 0.3797 -2.5137 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6734 0.4618 -1.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0102 -0.8755 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2212 -1.5210 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 -1.0186 0.7370 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0059 -1.1780 2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 -1.8969 0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2157 -1.0052 -0.4058 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9709 0.3779 0.1635 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4789 1.3232 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 0.6313 1.4619 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1170 0.5561 1.5560 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8331 1.4246 0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -0.8002 1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 -1.6120 2.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 -1.2441 1.0451 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0852 -0.4267 1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 -2.5833 1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 -1.0608 -0.4409 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3688 -1.4634 -0.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 0.3404 0.2879 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2221 0.8170 -0.9681 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2475 2.2975 -1.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6914 2.7758 -1.0063 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4372 1.5887 -0.4294 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3265 1.6717 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 -1.7153 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1427 -0.1432 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 -0.4064 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 -2.3442 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1708 -1.2645 -3.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2374 0.0089 -2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 1.3364 -2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2577 -0.0822 -3.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -2.5387 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 -0.2226 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 -1.9087 2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 -1.6663 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 -2.5304 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -2.5804 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -0.9907 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 -1.4259 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 2.3474 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 0.9482 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 1.2373 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -0.1360 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 1.6594 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 0.9845 2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 2.3579 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 -0.8918 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0030 -0.5257 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 0.5990 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -3.0395 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 0.0187 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -1.7019 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5286 -1.0621 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 1.0877 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 0.2815 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 2.8374 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 2.6539 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 3.1121 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 3.6054 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 1.5891 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 0.7245 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 1.9690 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 2.5158 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 6 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 6 2 1 0 0 0 0 24 8 1 0 0 0 0 25 5 1 0 0 0 0 28 5 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 6 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 1 0 0 0 16 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 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 24 60 1 1 0 0 0 25 61 1 6 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 1 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END > <DATABASE_ID> NP0003372 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@](O[H])(C(=O)[C@@]([H])(O[H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])=C3[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]33[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]12[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C25H40O4/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(27)21(28)24(5,29)14-26/h12,15-17,19-20,26-27,29H,6-11,13-14H2,1-5H3/t15-,16-,17-,19-,20-,22+,23+,24-,25-/m0/s1 > <INCHI_KEY> WCMVXSJCZKPSHR-SOHPHPDSSA-N > <FORMULA> C25H40O4 > <MOLECULAR_WEIGHT> 404.591 > <EXACT_MASS> 404.292659768 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 46.31253383835688 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S,4S)-1,2,4-trihydroxy-2-methyl-5-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyltetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-en-7-yl]pentan-3-one > <ALOGPS_LOGP> 3.61 > <JCHEM_LOGP> 3.565482208999999 > <ALOGPS_LOGS> -4.52 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.439167948902941 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.380904227149415 > <JCHEM_PKA_STRONGEST_BASIC> -3.139314051258153 > <JCHEM_POLAR_SURFACE_AREA> 77.76 > <JCHEM_REFRACTIVITY> 115.03029999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.22e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,4S)-1,2,4-trihydroxy-2-methyl-5-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyltetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-en-7-yl]pentan-3-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003372 (Magnicol E)RDKit 3D 69 72 0 0 0 0 0 0 0 0999 V2000 -5.5048 -0.8490 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3220 -1.2564 -1.1907 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2954 -0.5523 -2.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1035 0.3797 -2.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 0.4618 -1.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0102 -0.8755 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2212 -1.5210 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 -1.0186 0.7370 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0059 -1.1780 2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 -1.8969 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 -1.0052 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 0.3779 0.1635 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4789 1.3232 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 0.6313 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 0.5561 1.5560 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8331 1.4246 0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -0.8002 1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 -1.6120 2.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 -1.2441 1.0451 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0852 -0.4267 1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 -2.5833 1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 -1.0608 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3688 -1.4634 -0.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 0.3404 0.2879 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2221 0.8170 -0.9681 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2475 2.2975 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 2.7758 -1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 1.5887 -0.4294 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3265 1.6717 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 -1.7153 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1427 -0.1432 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 -0.4064 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 -2.3442 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1708 -1.2645 -3.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2374 0.0089 -2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 1.3364 -2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2577 -0.0822 -3.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -2.5387 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 -0.2226 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 -1.9087 2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 -1.6663 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 -2.5304 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -2.5804 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -0.9907 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 -1.4259 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 2.3474 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 0.9482 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 1.2373 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -0.1360 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 1.6594 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 0.9845 2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 2.3579 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 -0.8918 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0030 -0.5257 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 0.5990 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -3.0395 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 0.0187 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -1.7019 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5286 -1.0621 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 1.0877 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 0.2815 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 2.8374 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 2.6539 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 3.1121 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 3.6054 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 1.5891 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 0.7245 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 1.9690 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 2.5158 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 1 6 19 22 1 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 6 2 1 0 24 8 1 0 25 5 1 0 28 5 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 6 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 7 38 1 0 9 39 1 0 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 11 44 1 0 11 45 1 0 13 46 1 0 13 47 1 0 13 48 1 0 14 49 1 0 14 50 1 0 15 51 1 1 16 52 1 0 20 53 1 0 20 54 1 0 20 55 1 0 21 56 1 0 22 57 1 0 22 58 1 0 23 59 1 0 24 60 1 1 25 61 1 6 26 62 1 0 26 63 1 0 27 64 1 0 27 65 1 0 28 66 1 1 29 67 1 0 29 68 1 0 29 69 1 0 M END PDB for NP0003372 (Magnicol E)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -5.505 -0.849 -0.381 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.322 -1.256 -1.191 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.295 -0.552 -2.521 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.103 0.380 -2.514 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.673 0.462 -1.045 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.010 -0.876 -0.586 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.221 -1.521 0.206 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.934 -1.019 0.737 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.006 -1.178 2.238 0.00 0.00 C+0 HETATM 10 C UNK 0 0.162 -1.897 0.187 0.00 0.00 C+0 HETATM 11 C UNK 0 1.216 -1.005 -0.406 0.00 0.00 C+0 HETATM 12 C UNK 0 0.971 0.378 0.164 0.00 0.00 C+0 HETATM 13 C UNK 0 1.479 1.323 -0.900 0.00 0.00 C+0 HETATM 14 C UNK 0 1.650 0.631 1.462 0.00 0.00 C+0 HETATM 15 C UNK 0 3.117 0.556 1.556 0.00 0.00 C+0 HETATM 16 O UNK 0 3.833 1.425 0.744 0.00 0.00 O+0 HETATM 17 C UNK 0 3.711 -0.800 1.670 0.00 0.00 C+0 HETATM 18 O UNK 0 3.104 -1.612 2.338 0.00 0.00 O+0 HETATM 19 C UNK 0 4.970 -1.244 1.045 0.00 0.00 C+0 HETATM 20 C UNK 0 6.085 -0.427 1.720 0.00 0.00 C+0 HETATM 21 O UNK 0 5.188 -2.583 1.359 0.00 0.00 O+0 HETATM 22 C UNK 0 5.055 -1.061 -0.441 0.00 0.00 C+0 HETATM 23 O UNK 0 6.369 -1.463 -0.794 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.538 0.340 0.288 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.222 0.817 -0.968 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.248 2.297 -1.129 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.691 2.776 -1.006 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.437 1.589 -0.429 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.326 1.672 1.065 0.00 0.00 C+0 HETATM 30 H UNK 0 -6.200 -1.715 -0.178 0.00 0.00 H+0 HETATM 31 H UNK 0 -6.143 -0.143 -0.989 0.00 0.00 H+0 HETATM 32 H UNK 0 -5.289 -0.406 0.590 0.00 0.00 H+0 HETATM 33 H UNK 0 -4.396 -2.344 -1.391 0.00 0.00 H+0 HETATM 34 H UNK 0 -4.171 -1.264 -3.376 0.00 0.00 H+0 HETATM 35 H UNK 0 -5.237 0.009 -2.706 0.00 0.00 H+0 HETATM 36 H UNK 0 -3.426 1.336 -2.914 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.258 -0.082 -3.067 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.539 -2.539 0.512 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.032 -0.223 2.790 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.249 -1.909 2.634 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.968 -1.666 2.505 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.248 -2.530 -0.622 0.00 0.00 H+0 HETATM 43 H UNK 0 0.580 -2.580 0.951 0.00 0.00 H+0 HETATM 44 H UNK 0 1.114 -0.991 -1.533 0.00 0.00 H+0 HETATM 45 H UNK 0 2.191 -1.426 -0.209 0.00 0.00 H+0 HETATM 46 H UNK 0 1.616 2.347 -0.579 0.00 0.00 H+0 HETATM 47 H UNK 0 2.527 0.948 -1.120 0.00 0.00 H+0 HETATM 48 H UNK 0 0.984 1.237 -1.877 0.00 0.00 H+0 HETATM 49 H UNK 0 1.267 -0.136 2.198 0.00 0.00 H+0 HETATM 50 H UNK 0 1.343 1.659 1.783 0.00 0.00 H+0 HETATM 51 H UNK 0 3.354 0.985 2.601 0.00 0.00 H+0 HETATM 52 H UNK 0 3.788 2.358 1.054 0.00 0.00 H+0 HETATM 53 H UNK 0 6.238 -0.892 2.738 0.00 0.00 H+0 HETATM 54 H UNK 0 7.003 -0.526 1.123 0.00 0.00 H+0 HETATM 55 H UNK 0 5.728 0.599 1.823 0.00 0.00 H+0 HETATM 56 H UNK 0 5.775 -3.039 0.709 0.00 0.00 H+0 HETATM 57 H UNK 0 5.018 0.019 -0.686 0.00 0.00 H+0 HETATM 58 H UNK 0 4.402 -1.702 -1.024 0.00 0.00 H+0 HETATM 59 H UNK 0 6.529 -1.062 -1.696 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.760 1.088 1.117 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.752 0.282 -1.813 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.704 2.837 -0.313 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.921 2.654 -2.143 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.115 3.112 -1.964 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.814 3.605 -0.294 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.497 1.589 -0.778 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.097 0.725 1.561 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.350 1.969 1.439 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.667 2.516 1.400 0.00 0.00 H+0 CONECT 1 2 30 31 32 CONECT 2 1 3 6 33 CONECT 3 2 4 34 35 CONECT 4 3 5 36 37 CONECT 5 4 6 25 28 CONECT 6 5 7 2 CONECT 7 6 8 38 CONECT 8 7 9 10 24 CONECT 9 8 39 40 41 CONECT 10 8 11 42 43 CONECT 11 10 12 44 45 CONECT 12 11 13 14 24 CONECT 13 12 46 47 48 CONECT 14 12 15 49 50 CONECT 15 14 16 17 51 CONECT 16 15 52 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 20 21 22 CONECT 20 19 53 54 55 CONECT 21 19 56 CONECT 22 19 23 57 58 CONECT 23 22 59 CONECT 24 12 25 8 60 CONECT 25 24 26 5 61 CONECT 26 25 27 62 63 CONECT 27 26 28 64 65 CONECT 28 27 29 5 66 CONECT 29 28 67 68 69 CONECT 30 1 CONECT 31 1 CONECT 32 1 CONECT 33 2 CONECT 34 3 CONECT 35 3 CONECT 36 4 CONECT 37 4 CONECT 38 7 CONECT 39 9 CONECT 40 9 CONECT 41 9 CONECT 42 10 CONECT 43 10 CONECT 44 11 CONECT 45 11 CONECT 46 13 CONECT 47 13 CONECT 48 13 CONECT 49 14 CONECT 50 14 CONECT 51 15 CONECT 52 16 CONECT 53 20 CONECT 54 20 CONECT 55 20 CONECT 56 21 CONECT 57 22 CONECT 58 22 CONECT 59 23 CONECT 60 24 CONECT 61 25 CONECT 62 26 CONECT 63 26 CONECT 64 27 CONECT 65 27 CONECT 66 28 CONECT 67 29 CONECT 68 29 CONECT 69 29 MASTER 0 0 0 0 0 0 0 0 69 0 144 0 END SMILES for NP0003372 (Magnicol E)[H]OC([H])([H])[C@](O[H])(C(=O)[C@@]([H])(O[H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])=C3[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]33[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]12[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003372 (Magnicol E)InChI=1S/C25H40O4/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(27)21(28)24(5,29)14-26/h12,15-17,19-20,26-27,29H,6-11,13-14H2,1-5H3/t15-,16-,17-,19-,20-,22+,23+,24-,25-/m0/s1 3D Structure for NP0003372 (Magnicol E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H40O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 404.5910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 404.29266 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,4S)-1,2,4-trihydroxy-2-methyl-5-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyltetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-en-7-yl]pentan-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,4S)-1,2,4-trihydroxy-2-methyl-5-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyltetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-en-7-yl]pentan-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]1CC[C@@]23[C@@H](C)CC[C@H]2[C@@H]2[C@@](C)(C[C@H](O)C(=O)C(C)(O)CO)CC[C@]2(C)C=C13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H40O4/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(27)21(28)24(5,29)14-26/h12,15-17,19-20,26-27,29H,6-11,13-14H2,1-5H3/t15-,16-,17-,19-,20-,22+,23+,24?,25-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WCMVXSJCZKPSHR-SOHPHPDSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA000274 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10478286 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 15459568 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|