Showing NP-Card for Palustrisoic acid F (NP0018015)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:38:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:27:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018015 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Palustrisoic acid F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Palustrisoic acid F is also known as palustrisoate F. Palustrisoic acid F is found in Fomitopsis palustris. It was first documented in 2018 (PMID: 29715599). Based on a literature review very few articles have been published on Palustrisoic acid F. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018015 (Palustrisoic acid F)Mrv1652307042107383D 104107 0 0 0 0 999 V2000 -6.5722 -2.6454 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0859 -2.0959 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2165 -1.2386 -1.3681 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3513 0.2088 -1.3277 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9959 0.9764 -0.0980 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7775 0.5671 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 1.4460 0.0878 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6191 2.2104 1.4282 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2499 2.0141 2.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4632 1.6808 0.8018 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2343 2.8846 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 1.0138 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 0.5501 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 0.4169 -1.3234 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7183 0.4133 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 0.1897 -2.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 0.6657 0.1244 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3245 -0.5732 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 0.1841 0.1664 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9023 -1.2458 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 0.2917 -1.1656 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9046 1.1180 -1.0475 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6982 0.6346 0.1255 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0418 1.0396 0.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1192 0.1946 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8438 -1.0245 -0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4803 0.7307 -0.0386 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5754 -0.2484 -0.2673 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8859 0.5528 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5932 -1.2138 0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4953 -0.8424 -1.6582 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6010 -1.8064 -1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7820 -2.4207 -2.9295 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4716 -2.0578 -0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5466 -2.9775 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 0.9171 1.3852 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2352 -0.2040 2.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 2.1966 2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 1.1636 1.0937 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7407 1.5163 2.3250 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6281 0.8689 2.4016 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4801 -2.4518 -0.9489 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4803 -3.3401 -2.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4462 -1.3688 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7647 -0.9159 -2.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0308 -0.8157 0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2046 -3.2954 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5447 -2.4476 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1724 -1.6289 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4543 -1.5494 -2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9372 0.7377 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4862 0.4316 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5395 1.9911 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2717 1.4238 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1900 0.0457 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6395 -0.0239 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4458 2.2619 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 1.8912 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 3.3011 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 1.2146 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8242 2.9174 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 2.7819 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 3.1734 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 3.7509 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 -0.5156 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 1.2502 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 -0.5920 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4373 -1.5213 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 -0.6805 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -1.7813 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -1.7937 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 -1.4470 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 -0.7353 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.7543 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 0.8819 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 2.1943 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 -0.4881 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6885 1.2636 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5324 1.5372 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1829 0.9094 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 1.4861 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6822 -0.0144 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 -2.1026 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5491 -0.0240 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5074 -1.3353 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8154 -3.0152 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1871 -3.9772 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4313 -2.6810 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2278 -0.0185 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -1.1697 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 -0.3304 3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5548 2.2902 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 3.0729 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 2.0664 3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 2.1283 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 2.6263 2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 1.2976 3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 -0.1359 2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 1.4777 3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8896 -3.1396 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5433 -3.9207 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3130 -4.0710 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6684 -2.6778 -3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9430 -1.2052 1.0097 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 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 13 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 1 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 23 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 2 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 17 7 1 0 0 0 0 39 19 1 0 0 0 0 17 10 1 0 0 0 0 41 12 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 5 53 1 6 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 6 56 1 0 0 0 0 7 57 1 6 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 0 0 0 0 9 61 1 0 0 0 0 11 62 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 14 65 1 0 0 0 0 14 66 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 21 73 1 0 0 0 0 21 74 1 0 0 0 0 22 75 1 0 0 0 0 22 76 1 0 0 0 0 23 77 1 6 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 30 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 39 95 1 6 0 0 0 40 96 1 0 0 0 0 40 97 1 0 0 0 0 41 98 1 0 0 0 0 41 99 1 0 0 0 0 42100 1 1 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 43103 1 0 0 0 0 46104 1 0 0 0 0 M END 3D MOL for NP0018015 (Palustrisoic acid F)RDKit 3D 104107 0 0 0 0 0 0 0 0999 V2000 -6.5722 -2.6454 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0859 -2.0959 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2165 -1.2386 -1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3513 0.2088 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 0.9764 -0.0980 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7775 0.5671 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 1.4460 0.0878 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6191 2.2104 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2499 2.0141 2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4632 1.6808 0.8018 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2343 2.8846 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 1.0138 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 0.5501 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 0.4169 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 0.4133 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 0.1897 -2.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 0.6657 0.1244 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3245 -0.5732 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 0.1841 0.1664 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9023 -1.2458 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 0.2917 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9046 1.1180 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 0.6346 0.1255 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0418 1.0396 0.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1192 0.1946 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8438 -1.0245 -0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4803 0.7307 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5754 -0.2484 -0.2673 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8859 0.5528 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5932 -1.2138 0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4953 -0.8424 -1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6010 -1.8064 -1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7820 -2.4207 -2.9295 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4716 -2.0578 -0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5466 -2.9775 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 0.9171 1.3852 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2352 -0.2040 2.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 2.1966 2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 1.1636 1.0937 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7407 1.5163 2.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 0.8689 2.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4801 -2.4518 -0.9489 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4803 -3.3401 -2.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4462 -1.3688 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7647 -0.9159 -2.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0308 -0.8157 0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2046 -3.2954 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5447 -2.4476 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1724 -1.6289 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4543 -1.5494 -2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9372 0.7377 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4862 0.4316 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5395 1.9911 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2717 1.4238 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1900 0.0457 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6395 -0.0239 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4458 2.2619 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 1.8912 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 3.3011 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 1.2146 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8242 2.9174 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 2.7819 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 3.1734 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 3.7509 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 -0.5156 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 1.2502 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 -0.5920 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4373 -1.5213 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 -0.6805 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -1.7813 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -1.7937 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 -1.4470 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 -0.7353 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.7543 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 0.8819 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 2.1943 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 -0.4881 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6885 1.2636 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5324 1.5372 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1829 0.9094 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 1.4861 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6822 -0.0144 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 -2.1026 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5491 -0.0240 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5074 -1.3353 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8154 -3.0152 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1871 -3.9772 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4313 -2.6810 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2278 -0.0185 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -1.1697 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 -0.3304 3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5548 2.2902 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 3.0729 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 2.0664 3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 2.1283 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 2.6263 2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 1.2976 3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 -0.1359 2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 1.4777 3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8896 -3.1396 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5433 -3.9207 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3130 -4.0710 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6684 -2.6778 -3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9430 -1.2052 1.0097 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 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 13 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 1 28 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 23 36 1 0 36 37 1 1 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 2 42 1 0 42 43 1 0 42 44 1 0 44 45 2 0 44 46 1 0 17 7 1 0 39 19 1 0 17 10 1 0 41 12 1 0 1 47 1 0 1 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 6 6 54 1 0 6 55 1 0 6 56 1 0 7 57 1 6 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 11 62 1 0 11 63 1 0 11 64 1 0 14 65 1 0 14 66 1 0 18 67 1 0 18 68 1 0 18 69 1 0 20 70 1 0 20 71 1 0 20 72 1 0 21 73 1 0 21 74 1 0 22 75 1 0 22 76 1 0 23 77 1 6 27 78 1 0 27 79 1 0 29 80 1 0 29 81 1 0 29 82 1 0 30 83 1 0 31 84 1 0 31 85 1 0 35 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 37 91 1 0 38 92 1 0 38 93 1 0 38 94 1 0 39 95 1 6 40 96 1 0 40 97 1 0 41 98 1 0 41 99 1 0 42100 1 1 43101 1 0 43102 1 0 43103 1 0 46104 1 0 M END 3D SDF for NP0018015 (Palustrisoic acid F)Mrv1652307042107383D 104107 0 0 0 0 999 V2000 -6.5722 -2.6454 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0859 -2.0959 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2165 -1.2386 -1.3681 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3513 0.2088 -1.3277 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9959 0.9764 -0.0980 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7775 0.5671 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 1.4460 0.0878 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6191 2.2104 1.4282 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2499 2.0141 2.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4632 1.6808 0.8018 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2343 2.8846 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 1.0138 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 0.5501 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 0.4169 -1.3234 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7183 0.4133 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 0.1897 -2.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 0.6657 0.1244 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3245 -0.5732 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 0.1841 0.1664 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9023 -1.2458 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 0.2917 -1.1656 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9046 1.1180 -1.0475 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6982 0.6346 0.1255 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0418 1.0396 0.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1192 0.1946 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8438 -1.0245 -0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4803 0.7307 -0.0386 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5754 -0.2484 -0.2673 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8859 0.5528 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5932 -1.2138 0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4953 -0.8424 -1.6582 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6010 -1.8064 -1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7820 -2.4207 -2.9295 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4716 -2.0578 -0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5466 -2.9775 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 0.9171 1.3852 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2352 -0.2040 2.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 2.1966 2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 1.1636 1.0937 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7407 1.5163 2.3250 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6281 0.8689 2.4016 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4801 -2.4518 -0.9489 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4803 -3.3401 -2.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4462 -1.3688 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7647 -0.9159 -2.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0308 -0.8157 0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2046 -3.2954 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5447 -2.4476 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1724 -1.6289 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4543 -1.5494 -2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9372 0.7377 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4862 0.4316 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5395 1.9911 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2717 1.4238 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1900 0.0457 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6395 -0.0239 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4458 2.2619 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 1.8912 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 3.3011 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 1.2146 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8242 2.9174 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 2.7819 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 3.1734 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 3.7509 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 -0.5156 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 1.2502 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 -0.5920 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4373 -1.5213 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 -0.6805 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -1.7813 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -1.7937 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 -1.4470 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 -0.7353 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.7543 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 0.8819 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 2.1943 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 -0.4881 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6885 1.2636 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5324 1.5372 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1829 0.9094 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 1.4861 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6822 -0.0144 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 -2.1026 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5491 -0.0240 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5074 -1.3353 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8154 -3.0152 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1871 -3.9772 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4313 -2.6810 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2278 -0.0185 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -1.1697 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 -0.3304 3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5548 2.2902 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 3.0729 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 2.0664 3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 2.1283 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 2.6263 2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 1.2976 3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 -0.1359 2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 1.4777 3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8896 -3.1396 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5433 -3.9207 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3130 -4.0710 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6684 -2.6778 -3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9430 -1.2052 1.0097 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 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 13 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 1 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 23 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 2 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 17 7 1 0 0 0 0 39 19 1 0 0 0 0 17 10 1 0 0 0 0 41 12 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 5 53 1 6 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 6 56 1 0 0 0 0 7 57 1 6 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 0 0 0 0 9 61 1 0 0 0 0 11 62 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 14 65 1 0 0 0 0 14 66 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 21 73 1 0 0 0 0 21 74 1 0 0 0 0 22 75 1 0 0 0 0 22 76 1 0 0 0 0 23 77 1 6 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 30 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 39 95 1 6 0 0 0 40 96 1 0 0 0 0 40 97 1 0 0 0 0 41 98 1 0 0 0 0 41 99 1 0 0 0 0 42100 1 1 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 43103 1 0 0 0 0 46104 1 0 0 0 0 M END > <DATABASE_ID> NP0018015 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C(=O)[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C38H58O8/c1-22(24(3)33(42)43)11-12-23(2)25-15-18-37(8)26-13-14-28-34(4,5)30(46-32(41)21-35(6,44)20-31(40)45-10)16-17-36(28,7)27(26)19-29(39)38(25,37)9/h23-25,28,30,44H,1,11-21H2,2-10H3,(H,42,43)/t23-,24+,25-,28+,30-,35+,36-,37+,38+/m1/s1 > <INCHI_KEY> QBLJMSZQHKTGMS-ABPJCGGPSA-N > <FORMULA> C38H58O8 > <MOLECULAR_WEIGHT> 642.874 > <EXACT_MASS> 642.413168828 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 104 > <JCHEM_AVERAGE_POLARIZABILITY> 73.19391107376521 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,6R)-6-[(2S,5R,7R,11S,14R,15R)-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-2,6,6,11,15-pentamethyl-16-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid > <ALOGPS_LOGP> 5.68 > <JCHEM_LOGP> 6.382191282999999 > <ALOGPS_LOGS> -5.97 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.474203850425418 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.444358612405503 > <JCHEM_PKA_STRONGEST_BASIC> -3.008554678923039 > <JCHEM_POLAR_SURFACE_AREA> 127.19999999999999 > <JCHEM_REFRACTIVITY> 175.81990000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.83e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,6R)-6-[(2S,5R,7R,11S,14R,15R)-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-2,6,6,11,15-pentamethyl-16-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018015 (Palustrisoic acid F)RDKit 3D 104107 0 0 0 0 0 0 0 0999 V2000 -6.5722 -2.6454 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0859 -2.0959 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2165 -1.2386 -1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3513 0.2088 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 0.9764 -0.0980 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7775 0.5671 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 1.4460 0.0878 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6191 2.2104 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2499 2.0141 2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4632 1.6808 0.8018 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2343 2.8846 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 1.0138 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 0.5501 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 0.4169 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 0.4133 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 0.1897 -2.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 0.6657 0.1244 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3245 -0.5732 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 0.1841 0.1664 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9023 -1.2458 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 0.2917 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9046 1.1180 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 0.6346 0.1255 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0418 1.0396 0.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1192 0.1946 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8438 -1.0245 -0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4803 0.7307 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5754 -0.2484 -0.2673 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8859 0.5528 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5932 -1.2138 0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4953 -0.8424 -1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6010 -1.8064 -1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7820 -2.4207 -2.9295 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4716 -2.0578 -0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5466 -2.9775 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 0.9171 1.3852 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2352 -0.2040 2.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 2.1966 2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 1.1636 1.0937 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7407 1.5163 2.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 0.8689 2.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4801 -2.4518 -0.9489 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4803 -3.3401 -2.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4462 -1.3688 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7647 -0.9159 -2.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0308 -0.8157 0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2046 -3.2954 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5447 -2.4476 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1724 -1.6289 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4543 -1.5494 -2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9372 0.7377 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4862 0.4316 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5395 1.9911 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2717 1.4238 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1900 0.0457 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6395 -0.0239 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4458 2.2619 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 1.8912 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 3.3011 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 1.2146 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8242 2.9174 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 2.7819 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 3.1734 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 3.7509 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 -0.5156 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 1.2502 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 -0.5920 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4373 -1.5213 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 -0.6805 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -1.7813 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -1.7937 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 -1.4470 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 -0.7353 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.7543 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 0.8819 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 2.1943 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 -0.4881 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6885 1.2636 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5324 1.5372 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1829 0.9094 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 1.4861 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6822 -0.0144 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 -2.1026 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5491 -0.0240 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5074 -1.3353 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8154 -3.0152 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1871 -3.9772 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4313 -2.6810 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2278 -0.0185 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -1.1697 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 -0.3304 3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5548 2.2902 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 3.0729 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 2.0664 3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 2.1283 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 2.6263 2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 1.2976 3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 -0.1359 2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 1.4777 3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8896 -3.1396 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5433 -3.9207 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3130 -4.0710 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6684 -2.6778 -3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9430 -1.2052 1.0097 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 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 13 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 1 28 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 23 36 1 0 36 37 1 1 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 2 42 1 0 42 43 1 0 42 44 1 0 44 45 2 0 44 46 1 0 17 7 1 0 39 19 1 0 17 10 1 0 41 12 1 0 1 47 1 0 1 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 6 6 54 1 0 6 55 1 0 6 56 1 0 7 57 1 6 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 11 62 1 0 11 63 1 0 11 64 1 0 14 65 1 0 14 66 1 0 18 67 1 0 18 68 1 0 18 69 1 0 20 70 1 0 20 71 1 0 20 72 1 0 21 73 1 0 21 74 1 0 22 75 1 0 22 76 1 0 23 77 1 6 27 78 1 0 27 79 1 0 29 80 1 0 29 81 1 0 29 82 1 0 30 83 1 0 31 84 1 0 31 85 1 0 35 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 37 91 1 0 38 92 1 0 38 93 1 0 38 94 1 0 39 95 1 6 40 96 1 0 40 97 1 0 41 98 1 0 41 99 1 0 42100 1 1 43101 1 0 43102 1 0 43103 1 0 46104 1 0 M END PDB for NP0018015 (Palustrisoic acid F)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.572 -2.645 0.536 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.086 -2.096 -0.555 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.216 -1.239 -1.368 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.351 0.209 -1.328 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.996 0.976 -0.098 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.777 0.567 1.133 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.630 1.446 0.088 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.619 2.210 1.428 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.250 2.014 2.023 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.463 1.681 0.802 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.234 2.885 -0.051 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.196 1.014 1.031 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.536 0.550 -0.021 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.223 0.417 -1.323 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.718 0.413 -1.165 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.352 0.190 -2.161 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.410 0.666 0.124 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.325 -0.573 0.931 0.00 0.00 C+0 HETATM 19 C UNK 0 0.885 0.184 0.166 0.00 0.00 C+0 HETATM 20 C UNK 0 0.902 -1.246 0.603 0.00 0.00 C+0 HETATM 21 C UNK 0 1.643 0.292 -1.166 0.00 0.00 C+0 HETATM 22 C UNK 0 2.905 1.118 -1.048 0.00 0.00 C+0 HETATM 23 C UNK 0 3.698 0.635 0.126 0.00 0.00 C+0 HETATM 24 O UNK 0 5.042 1.040 0.113 0.00 0.00 O+0 HETATM 25 C UNK 0 6.119 0.195 -0.039 0.00 0.00 C+0 HETATM 26 O UNK 0 5.844 -1.024 -0.174 0.00 0.00 O+0 HETATM 27 C UNK 0 7.480 0.731 -0.039 0.00 0.00 C+0 HETATM 28 C UNK 0 8.575 -0.248 -0.267 0.00 0.00 C+0 HETATM 29 C UNK 0 9.886 0.553 -0.211 0.00 0.00 C+0 HETATM 30 O UNK 0 8.593 -1.214 0.711 0.00 0.00 O+0 HETATM 31 C UNK 0 8.495 -0.842 -1.658 0.00 0.00 C+0 HETATM 32 C UNK 0 9.601 -1.806 -1.834 0.00 0.00 C+0 HETATM 33 O UNK 0 9.782 -2.421 -2.930 0.00 0.00 O+0 HETATM 34 O UNK 0 10.472 -2.058 -0.785 0.00 0.00 O+0 HETATM 35 C UNK 0 11.547 -2.978 -0.914 0.00 0.00 C+0 HETATM 36 C UNK 0 2.965 0.917 1.385 0.00 0.00 C+0 HETATM 37 C UNK 0 3.235 -0.204 2.346 0.00 0.00 C+0 HETATM 38 C UNK 0 3.470 2.197 2.075 0.00 0.00 C+0 HETATM 39 C UNK 0 1.515 1.164 1.094 0.00 0.00 C+0 HETATM 40 C UNK 0 0.741 1.516 2.325 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.628 0.869 2.402 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.480 -2.452 -0.949 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.480 -3.340 -2.187 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.446 -1.369 -1.038 0.00 0.00 C+0 HETATM 45 O UNK 0 -9.765 -0.916 -2.166 0.00 0.00 O+0 HETATM 46 O UNK 0 -10.031 -0.816 0.078 0.00 0.00 O+0 HETATM 47 H UNK 0 -7.205 -3.295 1.168 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.545 -2.448 0.788 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.172 -1.629 -1.258 0.00 0.00 H+0 HETATM 50 H UNK 0 -6.454 -1.549 -2.445 0.00 0.00 H+0 HETATM 51 H UNK 0 -5.937 0.738 -2.210 0.00 0.00 H+0 HETATM 52 H UNK 0 -7.486 0.432 -1.462 0.00 0.00 H+0 HETATM 53 H UNK 0 -6.540 1.991 -0.332 0.00 0.00 H+0 HETATM 54 H UNK 0 -7.272 1.424 1.656 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.190 0.046 1.895 0.00 0.00 H+0 HETATM 56 H UNK 0 -7.640 -0.024 0.764 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.446 2.262 -0.689 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.420 1.891 2.105 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.753 3.301 1.268 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.248 1.215 2.788 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.824 2.917 2.493 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.517 2.782 -1.095 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.142 3.173 -0.052 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.755 3.751 0.411 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.962 -0.516 -1.863 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.922 1.250 -2.026 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.890 -0.592 1.873 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.437 -1.521 0.321 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.241 -0.681 1.254 0.00 0.00 H+0 HETATM 70 H UNK 0 1.717 -1.781 0.062 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.036 -1.794 0.284 0.00 0.00 H+0 HETATM 72 H UNK 0 1.026 -1.447 1.656 0.00 0.00 H+0 HETATM 73 H UNK 0 1.958 -0.735 -1.517 0.00 0.00 H+0 HETATM 74 H UNK 0 1.025 0.754 -1.942 0.00 0.00 H+0 HETATM 75 H UNK 0 3.518 0.882 -1.976 0.00 0.00 H+0 HETATM 76 H UNK 0 2.733 2.194 -1.099 0.00 0.00 H+0 HETATM 77 H UNK 0 3.739 -0.488 0.000 0.00 0.00 H+0 HETATM 78 H UNK 0 7.689 1.264 0.910 0.00 0.00 H+0 HETATM 79 H UNK 0 7.532 1.537 -0.830 0.00 0.00 H+0 HETATM 80 H UNK 0 10.183 0.909 -1.215 0.00 0.00 H+0 HETATM 81 H UNK 0 9.734 1.486 0.399 0.00 0.00 H+0 HETATM 82 H UNK 0 10.682 -0.014 0.313 0.00 0.00 H+0 HETATM 83 H UNK 0 8.393 -2.103 0.334 0.00 0.00 H+0 HETATM 84 H UNK 0 8.549 -0.024 -2.414 0.00 0.00 H+0 HETATM 85 H UNK 0 7.507 -1.335 -1.751 0.00 0.00 H+0 HETATM 86 H UNK 0 11.815 -3.015 -1.974 0.00 0.00 H+0 HETATM 87 H UNK 0 11.187 -3.977 -0.556 0.00 0.00 H+0 HETATM 88 H UNK 0 12.431 -2.681 -0.328 0.00 0.00 H+0 HETATM 89 H UNK 0 4.228 -0.019 2.860 0.00 0.00 H+0 HETATM 90 H UNK 0 3.401 -1.170 1.806 0.00 0.00 H+0 HETATM 91 H UNK 0 2.517 -0.330 3.151 0.00 0.00 H+0 HETATM 92 H UNK 0 4.555 2.290 2.000 0.00 0.00 H+0 HETATM 93 H UNK 0 2.901 3.073 1.739 0.00 0.00 H+0 HETATM 94 H UNK 0 3.232 2.066 3.152 0.00 0.00 H+0 HETATM 95 H UNK 0 1.514 2.128 0.485 0.00 0.00 H+0 HETATM 96 H UNK 0 0.540 2.626 2.423 0.00 0.00 H+0 HETATM 97 H UNK 0 1.311 1.298 3.276 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.602 -0.136 2.803 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.234 1.478 3.114 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.890 -3.140 -0.144 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.543 -3.921 -2.295 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.313 -4.071 -2.196 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.668 -2.678 -3.083 0.00 0.00 H+0 HETATM 104 H UNK 0 -9.943 -1.205 1.010 0.00 0.00 H+0 CONECT 1 2 47 48 CONECT 2 1 3 42 CONECT 3 2 4 49 50 CONECT 4 3 5 51 52 CONECT 5 4 6 7 53 CONECT 6 5 54 55 56 CONECT 7 5 8 17 57 CONECT 8 7 9 58 59 CONECT 9 8 10 60 61 CONECT 10 9 11 12 17 CONECT 11 10 62 63 64 CONECT 12 10 13 41 CONECT 13 12 14 19 CONECT 14 13 15 65 66 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 7 10 CONECT 18 17 67 68 69 CONECT 19 13 20 21 39 CONECT 20 19 70 71 72 CONECT 21 19 22 73 74 CONECT 22 21 23 75 76 CONECT 23 22 24 36 77 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 78 79 CONECT 28 27 29 30 31 CONECT 29 28 80 81 82 CONECT 30 28 83 CONECT 31 28 32 84 85 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 86 87 88 CONECT 36 23 37 38 39 CONECT 37 36 89 90 91 CONECT 38 36 92 93 94 CONECT 39 36 40 19 95 CONECT 40 39 41 96 97 CONECT 41 40 12 98 99 CONECT 42 2 43 44 100 CONECT 43 42 101 102 103 CONECT 44 42 45 46 CONECT 45 44 CONECT 46 44 104 CONECT 47 1 CONECT 48 1 CONECT 49 3 CONECT 50 3 CONECT 51 4 CONECT 52 4 CONECT 53 5 CONECT 54 6 CONECT 55 6 CONECT 56 6 CONECT 57 7 CONECT 58 8 CONECT 59 8 CONECT 60 9 CONECT 61 9 CONECT 62 11 CONECT 63 11 CONECT 64 11 CONECT 65 14 CONECT 66 14 CONECT 67 18 CONECT 68 18 CONECT 69 18 CONECT 70 20 CONECT 71 20 CONECT 72 20 CONECT 73 21 CONECT 74 21 CONECT 75 22 CONECT 76 22 CONECT 77 23 CONECT 78 27 CONECT 79 27 CONECT 80 29 CONECT 81 29 CONECT 82 29 CONECT 83 30 CONECT 84 31 CONECT 85 31 CONECT 86 35 CONECT 87 35 CONECT 88 35 CONECT 89 37 CONECT 90 37 CONECT 91 37 CONECT 92 38 CONECT 93 38 CONECT 94 38 CONECT 95 39 CONECT 96 40 CONECT 97 40 CONECT 98 41 CONECT 99 41 CONECT 100 42 CONECT 101 43 CONECT 102 43 CONECT 103 43 CONECT 104 46 MASTER 0 0 0 0 0 0 0 0 104 0 214 0 END SMILES for NP0018015 (Palustrisoic acid F)[H]OC(=O)[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C(=O)[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0018015 (Palustrisoic acid F)InChI=1S/C38H58O8/c1-22(24(3)33(42)43)11-12-23(2)25-15-18-37(8)26-13-14-28-34(4,5)30(46-32(41)21-35(6,44)20-31(40)45-10)16-17-36(28,7)27(26)19-29(39)38(25,37)9/h23-25,28,30,44H,1,11-21H2,2-10H3,(H,42,43)/t23-,24+,25-,28+,30-,35+,36-,37+,38+/m1/s1 3D Structure for NP0018015 (Palustrisoic acid F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C38H58O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 642.8740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 642.41317 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,6R)-6-[(2S,5R,7R,11S,14R,15R)-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-2,6,6,11,15-pentamethyl-16-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,6R)-6-[(2S,5R,7R,11S,14R,15R)-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-2,6,6,11,15-pentamethyl-16-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)C[C@](C)(O)CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC(=O)[C@]2(C)[C@H](CC[C@@]32C)[C@H](C)CCC(=C)[C@H](C)C(O)=O)C1(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H58O8/c1-22(24(3)33(42)43)11-12-23(2)25-15-18-37(8)26-13-14-28-34(4,5)30(46-32(41)21-35(6,44)20-31(40)45-10)16-17-36(28,7)27(26)19-29(39)38(25,37)9/h23-25,28,30,44H,1,11-21H2,2-10H3,(H,42,43)/t23-,24+,25-,28+,30-,35+,36-,37+,38+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QBLJMSZQHKTGMS-ABPJCGGPSA-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 | NPA023729 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442200 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139590982 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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