Showing NP-Card for Laetiposide F (NP0003484)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:43:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003484 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Laetiposide F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Laetiposide F is found in Laetiporus versisporus. It was first documented in 2000 (PMID: 11045442). Based on a literature review very few articles have been published on (2R)-2-[(2S,5S,9R,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003484 (Laetiposide F)Mrv1652307012117093D 107111 0 0 0 0 999 V2000 8.2075 2.4699 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1931 1.7312 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8464 2.1046 0.5128 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7363 1.2941 0.9082 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9199 0.4227 0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5339 -0.6497 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 -1.7901 -0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.5129 -1.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 0.0779 0.8353 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9671 1.3997 1.1844 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4781 1.1757 1.0400 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1108 1.5110 2.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2804 0.8930 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4621 -0.9050 2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 -0.7975 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -2.1548 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -2.8766 0.3140 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6766 -2.1435 0.1171 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6089 -0.6469 0.1035 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4773 -0.2135 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 -2.8707 -0.2137 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7034 -4.3167 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 -2.9781 1.0546 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0970 -3.8211 0.8352 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8892 -3.5408 -0.3863 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2043 -4.7037 -1.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -2.4521 -1.2706 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2183 -1.2210 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9065 -2.8094 -2.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 -2.2593 -1.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4397 -0.9018 -1.7147 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8478 -0.0782 -0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8408 0.3626 0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 1.7329 0.1588 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4072 1.8678 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 3.1672 -0.5617 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1875 3.8673 -1.7278 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8325 3.9842 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 3.9797 0.7138 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7303 4.9001 0.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4993 2.9672 1.8285 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4831 3.6077 3.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 2.3792 1.4942 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2650 3.5098 1.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7295 0.7481 -0.7958 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6696 -0.6512 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2496 0.9651 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8934 3.2400 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2349 2.3022 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 2.8984 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4421 2.8169 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0178 1.8794 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 0.5428 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 1.1938 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9059 0.3106 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -0.4145 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 2.2038 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 1.6526 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 1.7882 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 2.3854 2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -1.5405 2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -0.1220 3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4502 -1.5037 2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 -3.7474 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 -3.4107 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 -2.4596 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -2.4534 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 -0.5606 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 -0.7103 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 0.8806 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 -4.9801 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 -4.3450 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -4.7021 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 -2.0243 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 -3.5494 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7737 -4.9034 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7042 -3.7329 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9312 -3.2700 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 -5.5119 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1706 -0.4244 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2819 -1.6201 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 -0.9462 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 -1.9719 -3.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -3.6608 -3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9538 -3.1301 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -2.9045 -2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -0.9118 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 -0.2584 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 0.8277 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 2.1226 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9085 3.1091 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6196 4.8965 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4985 3.3239 -2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 4.8487 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6932 4.5375 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 5.7935 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2712 2.1958 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7898 3.0035 3.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 1.7179 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 3.8072 2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2791 0.8059 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 -0.5766 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6777 -0.9281 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3187 -1.4188 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5271 0.3013 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8502 0.6437 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4285 2.0132 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 16 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 2 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 19 9 1 0 0 0 0 30 21 1 0 0 0 0 43 34 1 0 0 0 0 19 13 1 0 0 0 0 32 15 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 54 1 6 0 0 0 8 55 1 0 0 0 0 9 56 1 1 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 59 1 6 0 0 0 12 60 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 14 63 1 0 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 18 66 1 0 0 0 0 18 67 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 22 71 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 25 78 1 1 0 0 0 26 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 30 86 1 6 0 0 0 31 87 1 0 0 0 0 31 88 1 0 0 0 0 32 89 1 6 0 0 0 34 90 1 6 0 0 0 36 91 1 6 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 0 0 0 0 39 95 1 1 0 0 0 40 96 1 0 0 0 0 41 97 1 1 0 0 0 42 98 1 0 0 0 0 43 99 1 1 0 0 0 44100 1 0 0 0 0 45101 1 6 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 47105 1 0 0 0 0 47106 1 0 0 0 0 47107 1 0 0 0 0 M END 3D MOL for NP0003484 (Laetiposide F)RDKit 3D 107111 0 0 0 0 0 0 0 0999 V2000 8.2075 2.4699 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1931 1.7312 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8464 2.1046 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7363 1.2941 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9199 0.4227 0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5339 -0.6497 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 -1.7901 -0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.5129 -1.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 0.0779 0.8353 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9671 1.3997 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 1.1757 1.0400 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1108 1.5110 2.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2804 0.8930 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4621 -0.9050 2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 -0.7975 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -2.1548 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -2.8766 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 -2.1435 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 -0.6469 0.1035 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4773 -0.2135 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 -2.8707 -0.2137 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7034 -4.3167 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 -2.9781 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 -3.8211 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8892 -3.5408 -0.3863 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2043 -4.7037 -1.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -2.4521 -1.2706 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2183 -1.2210 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9065 -2.8094 -2.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 -2.2593 -1.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4397 -0.9018 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 -0.0782 -0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8408 0.3626 0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 1.7329 0.1588 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4072 1.8678 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 3.1672 -0.5617 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1875 3.8673 -1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8325 3.9842 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 3.9797 0.7138 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7303 4.9001 0.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4993 2.9672 1.8285 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4831 3.6077 3.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 2.3792 1.4942 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2650 3.5098 1.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7295 0.7481 -0.7958 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6696 -0.6512 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2496 0.9651 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8934 3.2400 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2349 2.3022 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 2.8984 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4421 2.8169 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0178 1.8794 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 0.5428 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 1.1938 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9059 0.3106 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -0.4145 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 2.2038 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 1.6526 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 1.7882 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 2.3854 2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -1.5405 2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -0.1220 3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4502 -1.5037 2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 -3.7474 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 -3.4107 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 -2.4596 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -2.4534 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 -0.5606 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 -0.7103 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 0.8806 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 -4.9801 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 -4.3450 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -4.7021 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 -2.0243 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 -3.5494 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7737 -4.9034 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7042 -3.7329 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9312 -3.2700 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 -5.5119 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1706 -0.4244 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2819 -1.6201 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 -0.9462 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 -1.9719 -3.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -3.6608 -3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9538 -3.1301 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -2.9045 -2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -0.9118 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 -0.2584 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 0.8277 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 2.1226 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9085 3.1091 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6196 4.8965 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4985 3.3239 -2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 4.8487 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6932 4.5375 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 5.7935 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2712 2.1958 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7898 3.0035 3.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 1.7179 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 3.8072 2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2791 0.8059 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 -0.5766 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6777 -0.9281 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3187 -1.4188 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5271 0.3013 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8502 0.6437 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4285 2.0132 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 1 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 16 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 1 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 36 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 2 45 1 0 45 46 1 0 45 47 1 0 19 9 1 0 30 21 1 0 43 34 1 0 19 13 1 0 32 15 1 0 1 48 1 0 1 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 6 8 55 1 0 9 56 1 1 10 57 1 0 10 58 1 0 11 59 1 6 12 60 1 0 14 61 1 0 14 62 1 0 14 63 1 0 17 64 1 0 17 65 1 0 18 66 1 0 18 67 1 0 20 68 1 0 20 69 1 0 20 70 1 0 22 71 1 0 22 72 1 0 22 73 1 0 23 74 1 0 23 75 1 0 24 76 1 0 24 77 1 0 25 78 1 1 26 79 1 0 28 80 1 0 28 81 1 0 28 82 1 0 29 83 1 0 29 84 1 0 29 85 1 0 30 86 1 6 31 87 1 0 31 88 1 0 32 89 1 6 34 90 1 6 36 91 1 6 37 92 1 0 37 93 1 0 38 94 1 0 39 95 1 1 40 96 1 0 41 97 1 1 42 98 1 0 43 99 1 1 44100 1 0 45101 1 6 46102 1 0 46103 1 0 46104 1 0 47105 1 0 47106 1 0 47107 1 0 M END 3D SDF for NP0003484 (Laetiposide F)Mrv1652307012117093D 107111 0 0 0 0 999 V2000 8.2075 2.4699 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1931 1.7312 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8464 2.1046 0.5128 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7363 1.2941 0.9082 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9199 0.4227 0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5339 -0.6497 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 -1.7901 -0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.5129 -1.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 0.0779 0.8353 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9671 1.3997 1.1844 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4781 1.1757 1.0400 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1108 1.5110 2.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2804 0.8930 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4621 -0.9050 2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 -0.7975 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -2.1548 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -2.8766 0.3140 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6766 -2.1435 0.1171 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6089 -0.6469 0.1035 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4773 -0.2135 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 -2.8707 -0.2137 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7034 -4.3167 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 -2.9781 1.0546 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0970 -3.8211 0.8352 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8892 -3.5408 -0.3863 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2043 -4.7037 -1.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -2.4521 -1.2706 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2183 -1.2210 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9065 -2.8094 -2.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 -2.2593 -1.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4397 -0.9018 -1.7147 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8478 -0.0782 -0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8408 0.3626 0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 1.7329 0.1588 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4072 1.8678 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 3.1672 -0.5617 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1875 3.8673 -1.7278 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8325 3.9842 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 3.9797 0.7138 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7303 4.9001 0.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4993 2.9672 1.8285 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4831 3.6077 3.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 2.3792 1.4942 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2650 3.5098 1.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7295 0.7481 -0.7958 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6696 -0.6512 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2496 0.9651 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8934 3.2400 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2349 2.3022 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 2.8984 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4421 2.8169 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0178 1.8794 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 0.5428 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 1.1938 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9059 0.3106 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -0.4145 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 2.2038 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 1.6526 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 1.7882 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 2.3854 2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -1.5405 2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -0.1220 3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4502 -1.5037 2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 -3.7474 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 -3.4107 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 -2.4596 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -2.4534 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 -0.5606 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 -0.7103 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 0.8806 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 -4.9801 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 -4.3450 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -4.7021 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 -2.0243 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 -3.5494 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7737 -4.9034 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7042 -3.7329 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9312 -3.2700 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 -5.5119 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1706 -0.4244 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2819 -1.6201 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 -0.9462 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 -1.9719 -3.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -3.6608 -3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9538 -3.1301 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -2.9045 -2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -0.9118 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 -0.2584 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 0.8277 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 2.1226 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9085 3.1091 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6196 4.8965 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4985 3.3239 -2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 4.8487 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6932 4.5375 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 5.7935 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2712 2.1958 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7898 3.0035 3.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 1.7179 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 3.8072 2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2791 0.8059 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 -0.5766 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6777 -0.9281 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3187 -1.4188 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5271 0.3013 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8502 0.6437 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4285 2.0132 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 16 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 2 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 19 9 1 0 0 0 0 30 21 1 0 0 0 0 43 34 1 0 0 0 0 19 13 1 0 0 0 0 32 15 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 54 1 6 0 0 0 8 55 1 0 0 0 0 9 56 1 1 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 59 1 6 0 0 0 12 60 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 14 63 1 0 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 18 66 1 0 0 0 0 18 67 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 22 71 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 25 78 1 1 0 0 0 26 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 30 86 1 6 0 0 0 31 87 1 0 0 0 0 31 88 1 0 0 0 0 32 89 1 6 0 0 0 34 90 1 6 0 0 0 36 91 1 6 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 0 0 0 0 39 95 1 1 0 0 0 40 96 1 0 0 0 0 41 97 1 1 0 0 0 42 98 1 0 0 0 0 43 99 1 1 0 0 0 44100 1 0 0 0 0 45101 1 6 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 47105 1 0 0 0 0 47106 1 0 0 0 0 47107 1 0 0 0 0 M END > <DATABASE_ID> NP0003484 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]3([H])O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C37H60O10/c1-18(2)19(3)9-10-20(32(44)45)22-15-27(40)37(8)28-21(11-14-36(22,37)7)35(6)13-12-26(39)34(4,5)25(35)16-23(28)46-33-31(43)30(42)29(41)24(17-38)47-33/h18,20,22-27,29-31,33,38-43H,3,9-17H2,1-2,4-8H3,(H,44,45)/t20-,22-,23-,24-,25-,26+,27+,29+,30+,31+,33+,35-,36-,37+/m1/s1 > <INCHI_KEY> NAOJYHWAAQJVSQ-CRJLGRKESA-N > <FORMULA> C37H60O10 > <MOLECULAR_WEIGHT> 664.877 > <EXACT_MASS> 664.418648132 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 107 > <JCHEM_AVERAGE_POLARIZABILITY> 73.78732602173837 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-[(2S,5S,7S,9R,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid > <ALOGPS_LOGP> 2.51 > <JCHEM_LOGP> 2.754892925 > <ALOGPS_LOGS> -3.88 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.20840046577076 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.519336986166399 > <JCHEM_PKA_STRONGEST_BASIC> -0.8068868975366487 > <JCHEM_POLAR_SURFACE_AREA> 177.14 > <JCHEM_REFRACTIVITY> 175.15640000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.71e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-[(2S,5S,7S,9R,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003484 (Laetiposide F)RDKit 3D 107111 0 0 0 0 0 0 0 0999 V2000 8.2075 2.4699 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1931 1.7312 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8464 2.1046 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7363 1.2941 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9199 0.4227 0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5339 -0.6497 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 -1.7901 -0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.5129 -1.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 0.0779 0.8353 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9671 1.3997 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 1.1757 1.0400 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1108 1.5110 2.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2804 0.8930 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4621 -0.9050 2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 -0.7975 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -2.1548 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -2.8766 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 -2.1435 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 -0.6469 0.1035 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4773 -0.2135 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 -2.8707 -0.2137 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7034 -4.3167 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 -2.9781 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 -3.8211 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8892 -3.5408 -0.3863 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2043 -4.7037 -1.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -2.4521 -1.2706 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2183 -1.2210 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9065 -2.8094 -2.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 -2.2593 -1.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4397 -0.9018 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 -0.0782 -0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8408 0.3626 0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 1.7329 0.1588 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4072 1.8678 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 3.1672 -0.5617 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1875 3.8673 -1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8325 3.9842 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 3.9797 0.7138 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7303 4.9001 0.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4993 2.9672 1.8285 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4831 3.6077 3.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 2.3792 1.4942 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2650 3.5098 1.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7295 0.7481 -0.7958 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6696 -0.6512 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2496 0.9651 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8934 3.2400 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2349 2.3022 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 2.8984 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4421 2.8169 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0178 1.8794 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 0.5428 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 1.1938 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9059 0.3106 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -0.4145 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 2.2038 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 1.6526 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 1.7882 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 2.3854 2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -1.5405 2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -0.1220 3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4502 -1.5037 2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 -3.7474 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 -3.4107 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 -2.4596 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -2.4534 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 -0.5606 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 -0.7103 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 0.8806 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 -4.9801 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 -4.3450 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -4.7021 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 -2.0243 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 -3.5494 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7737 -4.9034 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7042 -3.7329 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9312 -3.2700 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 -5.5119 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1706 -0.4244 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2819 -1.6201 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 -0.9462 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 -1.9719 -3.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -3.6608 -3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9538 -3.1301 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -2.9045 -2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -0.9118 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 -0.2584 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 0.8277 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 2.1226 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9085 3.1091 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6196 4.8965 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4985 3.3239 -2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 4.8487 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6932 4.5375 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 5.7935 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2712 2.1958 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7898 3.0035 3.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 1.7179 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 3.8072 2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2791 0.8059 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 -0.5766 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6777 -0.9281 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3187 -1.4188 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5271 0.3013 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8502 0.6437 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4285 2.0132 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 1 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 16 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 1 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 36 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 2 45 1 0 45 46 1 0 45 47 1 0 19 9 1 0 30 21 1 0 43 34 1 0 19 13 1 0 32 15 1 0 1 48 1 0 1 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 6 8 55 1 0 9 56 1 1 10 57 1 0 10 58 1 0 11 59 1 6 12 60 1 0 14 61 1 0 14 62 1 0 14 63 1 0 17 64 1 0 17 65 1 0 18 66 1 0 18 67 1 0 20 68 1 0 20 69 1 0 20 70 1 0 22 71 1 0 22 72 1 0 22 73 1 0 23 74 1 0 23 75 1 0 24 76 1 0 24 77 1 0 25 78 1 1 26 79 1 0 28 80 1 0 28 81 1 0 28 82 1 0 29 83 1 0 29 84 1 0 29 85 1 0 30 86 1 6 31 87 1 0 31 88 1 0 32 89 1 6 34 90 1 6 36 91 1 6 37 92 1 0 37 93 1 0 38 94 1 0 39 95 1 1 40 96 1 0 41 97 1 1 42 98 1 0 43 99 1 1 44100 1 0 45101 1 6 46102 1 0 46103 1 0 46104 1 0 47105 1 0 47106 1 0 47107 1 0 M END PDB for NP0003484 (Laetiposide F)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 8.207 2.470 0.776 0.00 0.00 C+0 HETATM 2 C UNK 0 7.193 1.731 0.159 0.00 0.00 C+0 HETATM 3 C UNK 0 5.846 2.105 0.513 0.00 0.00 C+0 HETATM 4 C UNK 0 4.736 1.294 0.908 0.00 0.00 C+0 HETATM 5 C UNK 0 3.920 0.423 0.031 0.00 0.00 C+0 HETATM 6 C UNK 0 4.534 -0.650 -0.667 0.00 0.00 C+0 HETATM 7 O UNK 0 4.705 -1.790 -0.165 0.00 0.00 O+0 HETATM 8 O UNK 0 4.997 -0.513 -1.970 0.00 0.00 O+0 HETATM 9 C UNK 0 2.660 0.078 0.835 0.00 0.00 C+0 HETATM 10 C UNK 0 1.967 1.400 1.184 0.00 0.00 C+0 HETATM 11 C UNK 0 0.478 1.176 1.040 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.111 1.511 2.289 0.00 0.00 O+0 HETATM 13 C UNK 0 0.355 -0.280 0.893 0.00 0.00 C+0 HETATM 14 C UNK 0 0.462 -0.905 2.265 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.801 -0.798 0.127 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.845 -2.155 0.073 0.00 0.00 C+0 HETATM 17 C UNK 0 0.405 -2.877 0.314 0.00 0.00 C+0 HETATM 18 C UNK 0 1.677 -2.143 0.117 0.00 0.00 C+0 HETATM 19 C UNK 0 1.609 -0.647 0.104 0.00 0.00 C+0 HETATM 20 C UNK 0 1.477 -0.214 -1.342 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.107 -2.871 -0.214 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.703 -4.317 -0.561 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.894 -2.978 1.055 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.097 -3.821 0.835 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.889 -3.541 -0.386 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.204 -4.704 -1.138 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.385 -2.452 -1.271 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.218 -1.221 -0.952 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.907 -2.809 -2.686 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.917 -2.259 -1.339 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.440 -0.902 -1.715 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.848 -0.078 -0.563 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.841 0.363 0.277 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.132 1.733 0.159 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.407 1.868 -0.404 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.787 3.167 -0.562 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.188 3.867 -1.728 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.833 3.984 -1.765 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.745 3.980 0.714 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.730 4.900 0.760 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.499 2.967 1.829 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.483 3.608 3.041 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.113 2.379 1.494 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.265 3.510 1.505 0.00 0.00 O+0 HETATM 45 C UNK 0 7.729 0.748 -0.796 0.00 0.00 C+0 HETATM 46 C UNK 0 7.670 -0.651 -0.150 0.00 0.00 C+0 HETATM 47 C UNK 0 9.250 0.965 -1.036 0.00 0.00 C+0 HETATM 48 H UNK 0 7.893 3.240 1.449 0.00 0.00 H+0 HETATM 49 H UNK 0 9.235 2.302 0.618 0.00 0.00 H+0 HETATM 50 H UNK 0 5.966 2.898 1.377 0.00 0.00 H+0 HETATM 51 H UNK 0 5.442 2.817 -0.347 0.00 0.00 H+0 HETATM 52 H UNK 0 4.018 1.879 1.611 0.00 0.00 H+0 HETATM 53 H UNK 0 5.137 0.543 1.724 0.00 0.00 H+0 HETATM 54 H UNK 0 3.464 1.194 -0.736 0.00 0.00 H+0 HETATM 55 H UNK 0 4.906 0.311 -2.527 0.00 0.00 H+0 HETATM 56 H UNK 0 2.917 -0.415 1.772 0.00 0.00 H+0 HETATM 57 H UNK 0 2.325 2.204 0.529 0.00 0.00 H+0 HETATM 58 H UNK 0 2.183 1.653 2.265 0.00 0.00 H+0 HETATM 59 H UNK 0 0.051 1.788 0.244 0.00 0.00 H+0 HETATM 60 H UNK 0 0.213 2.385 2.603 0.00 0.00 H+0 HETATM 61 H UNK 0 1.330 -1.541 2.421 0.00 0.00 H+0 HETATM 62 H UNK 0 0.517 -0.122 3.061 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.450 -1.504 2.518 0.00 0.00 H+0 HETATM 64 H UNK 0 0.442 -3.747 -0.408 0.00 0.00 H+0 HETATM 65 H UNK 0 0.336 -3.411 1.309 0.00 0.00 H+0 HETATM 66 H UNK 0 2.373 -2.460 0.949 0.00 0.00 H+0 HETATM 67 H UNK 0 2.192 -2.453 -0.822 0.00 0.00 H+0 HETATM 68 H UNK 0 0.552 -0.561 -1.806 0.00 0.00 H+0 HETATM 69 H UNK 0 2.293 -0.710 -1.916 0.00 0.00 H+0 HETATM 70 H UNK 0 1.603 0.881 -1.476 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.544 -4.980 -0.724 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.114 -4.345 -1.506 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.165 -4.702 0.325 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.079 -2.024 1.554 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.229 -3.549 1.774 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.774 -4.903 0.872 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.704 -3.733 1.791 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.931 -3.270 -0.015 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.897 -5.512 -0.650 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.171 -0.424 -1.683 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.282 -1.620 -1.086 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.214 -0.946 0.109 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.715 -1.972 -3.385 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.282 -3.661 -3.027 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.954 -3.130 -2.643 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.592 -2.905 -2.231 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.646 -0.912 -2.484 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.227 -0.258 -2.160 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.462 0.828 -1.089 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.380 2.123 -0.545 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.909 3.109 -0.802 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.620 4.896 -1.877 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.498 3.324 -2.666 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.479 4.849 -1.444 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.693 4.537 0.896 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.024 5.793 1.099 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.271 2.196 1.749 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.790 3.003 3.784 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.789 1.718 2.326 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.088 3.807 2.430 0.00 0.00 H+0 HETATM 101 H UNK 0 7.279 0.806 -1.771 0.00 0.00 H+0 HETATM 102 H UNK 0 7.014 -0.577 0.731 0.00 0.00 H+0 HETATM 103 H UNK 0 8.678 -0.928 0.282 0.00 0.00 H+0 HETATM 104 H UNK 0 7.319 -1.419 -0.858 0.00 0.00 H+0 HETATM 105 H UNK 0 9.527 0.301 -1.902 0.00 0.00 H+0 HETATM 106 H UNK 0 9.850 0.644 -0.181 0.00 0.00 H+0 HETATM 107 H UNK 0 9.428 2.013 -1.293 0.00 0.00 H+0 CONECT 1 2 48 49 CONECT 2 1 3 45 CONECT 3 2 4 50 51 CONECT 4 3 5 52 53 CONECT 5 4 6 9 54 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 55 CONECT 9 5 10 19 56 CONECT 10 9 11 57 58 CONECT 11 10 12 13 59 CONECT 12 11 60 CONECT 13 11 14 15 19 CONECT 14 13 61 62 63 CONECT 15 13 16 32 CONECT 16 15 17 21 CONECT 17 16 18 64 65 CONECT 18 17 19 66 67 CONECT 19 18 20 9 13 CONECT 20 19 68 69 70 CONECT 21 16 22 23 30 CONECT 22 21 71 72 73 CONECT 23 21 24 74 75 CONECT 24 23 25 76 77 CONECT 25 24 26 27 78 CONECT 26 25 79 CONECT 27 25 28 29 30 CONECT 28 27 80 81 82 CONECT 29 27 83 84 85 CONECT 30 27 31 21 86 CONECT 31 30 32 87 88 CONECT 32 31 33 15 89 CONECT 33 32 34 CONECT 34 33 35 43 90 CONECT 35 34 36 CONECT 36 35 37 39 91 CONECT 37 36 38 92 93 CONECT 38 37 94 CONECT 39 36 40 41 95 CONECT 40 39 96 CONECT 41 39 42 43 97 CONECT 42 41 98 CONECT 43 41 44 34 99 CONECT 44 43 100 CONECT 45 2 46 47 101 CONECT 46 45 102 103 104 CONECT 47 45 105 106 107 CONECT 48 1 CONECT 49 1 CONECT 50 3 CONECT 51 3 CONECT 52 4 CONECT 53 4 CONECT 54 5 CONECT 55 8 CONECT 56 9 CONECT 57 10 CONECT 58 10 CONECT 59 11 CONECT 60 12 CONECT 61 14 CONECT 62 14 CONECT 63 14 CONECT 64 17 CONECT 65 17 CONECT 66 18 CONECT 67 18 CONECT 68 20 CONECT 69 20 CONECT 70 20 CONECT 71 22 CONECT 72 22 CONECT 73 22 CONECT 74 23 CONECT 75 23 CONECT 76 24 CONECT 77 24 CONECT 78 25 CONECT 79 26 CONECT 80 28 CONECT 81 28 CONECT 82 28 CONECT 83 29 CONECT 84 29 CONECT 85 29 CONECT 86 30 CONECT 87 31 CONECT 88 31 CONECT 89 32 CONECT 90 34 CONECT 91 36 CONECT 92 37 CONECT 93 37 CONECT 94 38 CONECT 95 39 CONECT 96 40 CONECT 97 41 CONECT 98 42 CONECT 99 43 CONECT 100 44 CONECT 101 45 CONECT 102 46 CONECT 103 46 CONECT 104 46 CONECT 105 47 CONECT 106 47 CONECT 107 47 MASTER 0 0 0 0 0 0 0 0 107 0 222 0 END SMILES for NP0003484 (Laetiposide F)[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]3([H])O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H] INCHI for NP0003484 (Laetiposide F)InChI=1S/C37H60O10/c1-18(2)19(3)9-10-20(32(44)45)22-15-27(40)37(8)28-21(11-14-36(22,37)7)35(6)13-12-26(39)34(4,5)25(35)16-23(28)46-33-31(43)30(42)29(41)24(17-38)47-33/h18,20,22-27,29-31,33,38-43H,3,9-17H2,1-2,4-8H3,(H,44,45)/t20-,22-,23-,24-,25-,26+,27+,29+,30+,31+,33+,35-,36-,37+/m1/s1 3D Structure for NP0003484 (Laetiposide F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C37H60O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 664.8770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 664.41865 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-[(2S,5S,7S,9R,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-[(2S,5S,7S,9R,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C(=C)CC[C@H]([C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1C[C@H]3OC1OC(CO)C(O)C(O)C1O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H60O10/c1-18(2)19(3)9-10-20(32(44)45)22-15-27(40)37(8)28-21(11-14-36(22,37)7)35(6)13-12-26(39)34(4,5)25(35)16-23(28)46-33-31(43)30(42)29(41)24(17-38)47-33/h18,20,22-27,29-31,33,38-43H,3,9-17H2,1-2,4-8H3,(H,44,45)/t20-,22-,23-,24?,25?,26+,27+,29?,30?,31?,33?,35-,36-,37+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NAOJYHWAAQJVSQ-CRJLGRKESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA010239 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443742 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585927 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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