Showing NP-Card for Formipiniate (NP0020490)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 05:54:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:33:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0020490 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Formipiniate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Formipiniate is found in Fomitopsis and Fomitopsis pinicola. It was first documented in 2019 (PMID: 31469960). Based on a literature review very few articles have been published on (2S,5R,7R,11R,12S,14R,15R)-12-hydroxy-14-[(2R)-1-[(3-methoxy-3-oxopropanoyl)oxy]-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl 1-methyl (3S)-3-hydroxy-3-methylpentanedioate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0020490 (Formipiniate)Mrv1652307042107523D 115118 0 0 0 0 999 V2000 -8.9291 5.7087 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0142 4.3133 1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9143 3.4829 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7672 3.9677 1.6241 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0849 2.0131 1.7949 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7923 1.3169 1.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1979 1.2643 3.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2080 0.7086 0.8232 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9753 0.0182 0.8428 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7052 -0.4819 -0.5393 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8546 -1.4008 -0.9096 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0038 -2.5846 0.0068 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1749 -3.3904 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2152 -3.6106 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3536 -4.4044 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2732 -3.0802 1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 -1.2143 -0.7304 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3419 -1.6230 -2.1822 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0617 -0.9462 -2.6622 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6295 -1.6507 -3.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 -1.0805 -1.4513 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8967 -2.5285 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -0.2082 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 -0.0842 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 -0.6452 1.0049 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5881 -0.9237 0.9327 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1636 -0.5180 -0.3824 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1721 0.9615 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.6437 0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5179 1.8610 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 -0.2521 0.8424 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1742 -0.1690 0.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5558 1.2507 -0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9266 1.2321 -0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 1.9505 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 2.6645 1.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3231 1.9511 -0.0147 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1417 0.9400 0.7443 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5927 1.0937 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0636 1.0898 2.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7176 -0.4451 0.2972 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4617 -1.5262 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2340 -1.8870 2.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4843 -2.2306 0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2249 -3.2639 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 1.6340 -1.2224 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5760 1.1623 -2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6145 3.1172 -1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 0.8902 -1.2794 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4277 1.5916 -2.1671 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5083 0.4555 -2.6396 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0401 6.2191 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9239 6.0200 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7138 6.1134 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7135 1.8155 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6581 1.6686 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 -0.7713 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 0.7360 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7605 0.3544 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8065 -0.7998 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8842 -1.6773 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 -3.2541 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2727 -2.2381 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1165 -3.7682 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5689 -4.1852 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1863 -5.5037 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2735 -4.1763 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2271 -3.3793 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3954 -3.3990 2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2952 -1.9573 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -2.1806 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -2.7133 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1373 -1.2081 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 0.1168 -2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6538 -1.7693 -3.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 -3.0671 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 -3.1038 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 -2.6322 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.5745 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 0.0475 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -2.0159 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -0.4268 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0344 1.4108 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 1.3634 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 1.3939 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 2.2235 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 2.7166 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 1.6519 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.0372 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -1.3015 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8279 -0.5836 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -0.7809 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 1.9425 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5470 1.8059 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7786 2.9533 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 0.3527 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9316 2.1352 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5985 1.0559 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7544 0.5340 2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6322 -0.5949 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8630 -0.5364 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6825 -3.7540 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4662 -4.0880 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2011 -2.9198 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 1.7128 -3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 0.0748 -2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 1.3263 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 3.5392 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 3.4585 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 3.6513 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -0.1270 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 2.3570 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 1.9555 -3.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 -0.2146 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 0.8242 -3.3063 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 2 0 0 0 0 3 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 8 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 12 13 1 0 0 0 0 13 14 2 3 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 24 2 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 1 0 0 0 24 29 1 0 0 0 0 29 30 1 1 0 0 0 29 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 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 1 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 33 46 1 0 0 0 0 46 47 1 6 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 27 17 1 0 0 0 0 49 29 1 0 0 0 0 27 21 1 0 0 0 0 51 23 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 5 55 1 0 0 0 0 5 56 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 10 59 1 6 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 13 64 1 0 0 0 0 15 65 1 0 0 0 0 15 66 1 0 0 0 0 15 67 1 0 0 0 0 16 68 1 0 0 0 0 16 69 1 0 0 0 0 16 70 1 0 0 0 0 17 71 1 1 0 0 0 18 72 1 0 0 0 0 18 73 1 0 0 0 0 19 74 1 6 0 0 0 20 75 1 0 0 0 0 22 76 1 0 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 25 79 1 0 0 0 0 25 80 1 0 0 0 0 26 81 1 0 0 0 0 26 82 1 0 0 0 0 28 83 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 30 86 1 0 0 0 0 30 87 1 0 0 0 0 30 88 1 0 0 0 0 31 89 1 0 0 0 0 31 90 1 0 0 0 0 32 91 1 0 0 0 0 32 92 1 0 0 0 0 33 93 1 1 0 0 0 37 94 1 0 0 0 0 37 95 1 0 0 0 0 39 96 1 0 0 0 0 39 97 1 0 0 0 0 39 98 1 0 0 0 0 40 99 1 0 0 0 0 41100 1 0 0 0 0 41101 1 0 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 45104 1 0 0 0 0 47105 1 0 0 0 0 47106 1 0 0 0 0 47107 1 0 0 0 0 48108 1 0 0 0 0 48109 1 0 0 0 0 48110 1 0 0 0 0 49111 1 6 0 0 0 50112 1 0 0 0 0 50113 1 0 0 0 0 51114 1 0 0 0 0 51115 1 0 0 0 0 M END 3D MOL for NP0020490 (Formipiniate)RDKit 3D 115118 0 0 0 0 0 0 0 0999 V2000 -8.9291 5.7087 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0142 4.3133 1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9143 3.4829 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7672 3.9677 1.6241 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0849 2.0131 1.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7923 1.3169 1.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1979 1.2643 3.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2080 0.7086 0.8232 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9753 0.0182 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7052 -0.4819 -0.5393 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8546 -1.4008 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0038 -2.5846 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1749 -3.3904 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2152 -3.6106 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3536 -4.4044 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2732 -3.0802 1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 -1.2143 -0.7304 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3419 -1.6230 -2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 -0.9462 -2.6622 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6295 -1.6507 -3.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 -1.0805 -1.4513 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8967 -2.5285 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -0.2082 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 -0.0842 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 -0.6452 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 -0.9237 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 -0.5180 -0.3824 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1721 0.9615 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.6437 0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5179 1.8610 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 -0.2521 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 -0.1690 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 1.2507 -0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9266 1.2321 -0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 1.9505 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 2.6645 1.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3231 1.9511 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1417 0.9400 0.7443 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5927 1.0937 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0636 1.0898 2.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7176 -0.4451 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4617 -1.5262 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2340 -1.8870 2.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4843 -2.2306 0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2249 -3.2639 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 1.6340 -1.2224 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5760 1.1623 -2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6145 3.1172 -1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 0.8902 -1.2794 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4277 1.5916 -2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 0.4555 -2.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0401 6.2191 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9239 6.0200 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7138 6.1134 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7135 1.8155 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6581 1.6686 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 -0.7713 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 0.7360 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7605 0.3544 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8065 -0.7998 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8842 -1.6773 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 -3.2541 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2727 -2.2381 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1165 -3.7682 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5689 -4.1852 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1863 -5.5037 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2735 -4.1763 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2271 -3.3793 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3954 -3.3990 2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2952 -1.9573 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -2.1806 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -2.7133 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1373 -1.2081 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 0.1168 -2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6538 -1.7693 -3.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 -3.0671 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 -3.1038 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 -2.6322 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.5745 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 0.0475 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -2.0159 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -0.4268 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0344 1.4108 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 1.3634 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 1.3939 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 2.2235 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 2.7166 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 1.6519 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.0372 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -1.3015 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8279 -0.5836 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -0.7809 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 1.9425 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5470 1.8059 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7786 2.9533 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 0.3527 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9316 2.1352 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5985 1.0559 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7544 0.5340 2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6322 -0.5949 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8630 -0.5364 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6825 -3.7540 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4662 -4.0880 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2011 -2.9198 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 1.7128 -3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 0.0748 -2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 1.3263 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 3.5392 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 3.4585 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 3.6513 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -0.1270 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 2.3570 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 1.9555 -3.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 -0.2146 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 0.8242 -3.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 14 16 1 0 10 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 1 21 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 1 24 29 1 0 29 30 1 1 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 38 40 1 1 38 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 33 46 1 0 46 47 1 6 46 48 1 0 46 49 1 0 49 50 1 0 50 51 1 0 27 17 1 0 49 29 1 0 27 21 1 0 51 23 1 0 1 52 1 0 1 53 1 0 1 54 1 0 5 55 1 0 5 56 1 0 9 57 1 0 9 58 1 0 10 59 1 6 11 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 13 64 1 0 15 65 1 0 15 66 1 0 15 67 1 0 16 68 1 0 16 69 1 0 16 70 1 0 17 71 1 1 18 72 1 0 18 73 1 0 19 74 1 6 20 75 1 0 22 76 1 0 22 77 1 0 22 78 1 0 25 79 1 0 25 80 1 0 26 81 1 0 26 82 1 0 28 83 1 0 28 84 1 0 28 85 1 0 30 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 1 37 94 1 0 37 95 1 0 39 96 1 0 39 97 1 0 39 98 1 0 40 99 1 0 41100 1 0 41101 1 0 45102 1 0 45103 1 0 45104 1 0 47105 1 0 47106 1 0 47107 1 0 48108 1 0 48109 1 0 48110 1 0 49111 1 6 50112 1 0 50113 1 0 51114 1 0 51115 1 0 M END 3D SDF for NP0020490 (Formipiniate)Mrv1652307042107523D 115118 0 0 0 0 999 V2000 -8.9291 5.7087 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0142 4.3133 1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9143 3.4829 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7672 3.9677 1.6241 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0849 2.0131 1.7949 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7923 1.3169 1.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1979 1.2643 3.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2080 0.7086 0.8232 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9753 0.0182 0.8428 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7052 -0.4819 -0.5393 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8546 -1.4008 -0.9096 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0038 -2.5846 0.0068 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1749 -3.3904 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2152 -3.6106 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3536 -4.4044 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2732 -3.0802 1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 -1.2143 -0.7304 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3419 -1.6230 -2.1822 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0617 -0.9462 -2.6622 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6295 -1.6507 -3.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 -1.0805 -1.4513 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8967 -2.5285 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -0.2082 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 -0.0842 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 -0.6452 1.0049 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5881 -0.9237 0.9327 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1636 -0.5180 -0.3824 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1721 0.9615 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.6437 0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5179 1.8610 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 -0.2521 0.8424 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1742 -0.1690 0.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5558 1.2507 -0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9266 1.2321 -0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 1.9505 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 2.6645 1.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3231 1.9511 -0.0147 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1417 0.9400 0.7443 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5927 1.0937 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0636 1.0898 2.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7176 -0.4451 0.2972 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4617 -1.5262 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2340 -1.8870 2.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4843 -2.2306 0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2249 -3.2639 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 1.6340 -1.2224 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5760 1.1623 -2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6145 3.1172 -1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 0.8902 -1.2794 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4277 1.5916 -2.1671 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5083 0.4555 -2.6396 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0401 6.2191 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9239 6.0200 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7138 6.1134 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7135 1.8155 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6581 1.6686 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 -0.7713 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 0.7360 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7605 0.3544 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8065 -0.7998 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8842 -1.6773 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 -3.2541 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2727 -2.2381 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1165 -3.7682 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5689 -4.1852 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1863 -5.5037 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2735 -4.1763 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2271 -3.3793 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3954 -3.3990 2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2952 -1.9573 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -2.1806 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -2.7133 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1373 -1.2081 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 0.1168 -2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6538 -1.7693 -3.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 -3.0671 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 -3.1038 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 -2.6322 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.5745 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 0.0475 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -2.0159 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -0.4268 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0344 1.4108 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 1.3634 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 1.3939 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 2.2235 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 2.7166 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 1.6519 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.0372 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -1.3015 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8279 -0.5836 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -0.7809 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 1.9425 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5470 1.8059 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7786 2.9533 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 0.3527 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9316 2.1352 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5985 1.0559 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7544 0.5340 2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6322 -0.5949 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8630 -0.5364 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6825 -3.7540 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4662 -4.0880 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2011 -2.9198 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 1.7128 -3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 0.0748 -2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 1.3263 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 3.5392 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 3.4585 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 3.6513 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -0.1270 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 2.3570 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 1.9555 -3.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 -0.2146 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 0.8242 -3.3063 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 2 0 0 0 0 3 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 8 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 12 13 1 0 0 0 0 13 14 2 3 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 24 2 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 1 0 0 0 24 29 1 0 0 0 0 29 30 1 1 0 0 0 29 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 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 1 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 33 46 1 0 0 0 0 46 47 1 6 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 27 17 1 0 0 0 0 49 29 1 0 0 0 0 27 21 1 0 0 0 0 51 23 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 5 55 1 0 0 0 0 5 56 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 10 59 1 6 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 13 64 1 0 0 0 0 15 65 1 0 0 0 0 15 66 1 0 0 0 0 15 67 1 0 0 0 0 16 68 1 0 0 0 0 16 69 1 0 0 0 0 16 70 1 0 0 0 0 17 71 1 1 0 0 0 18 72 1 0 0 0 0 18 73 1 0 0 0 0 19 74 1 6 0 0 0 20 75 1 0 0 0 0 22 76 1 0 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 25 79 1 0 0 0 0 25 80 1 0 0 0 0 26 81 1 0 0 0 0 26 82 1 0 0 0 0 28 83 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 30 86 1 0 0 0 0 30 87 1 0 0 0 0 30 88 1 0 0 0 0 31 89 1 0 0 0 0 31 90 1 0 0 0 0 32 91 1 0 0 0 0 32 92 1 0 0 0 0 33 93 1 1 0 0 0 37 94 1 0 0 0 0 37 95 1 0 0 0 0 39 96 1 0 0 0 0 39 97 1 0 0 0 0 39 98 1 0 0 0 0 40 99 1 0 0 0 0 41100 1 0 0 0 0 41101 1 0 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 45104 1 0 0 0 0 47105 1 0 0 0 0 47106 1 0 0 0 0 47107 1 0 0 0 0 48108 1 0 0 0 0 48109 1 0 0 0 0 48110 1 0 0 0 0 49111 1 6 0 0 0 50112 1 0 0 0 0 50113 1 0 0 0 0 51114 1 0 0 0 0 51115 1 0 0 0 0 M END > <DATABASE_ID> NP0020490 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])OC(=O)C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C3=C(C([H])([H])C([H])([H])[C@]4([H])[C@]3(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])C4(C([H])([H])[H])C([H])([H])[H])[C@]12C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C41H64O10/c1-25(2)12-11-13-26(24-50-34(44)21-33(43)48-9)29-20-31(42)41(8)28-14-15-30-37(3,4)32(51-36(46)23-38(5,47)22-35(45)49-10)17-18-39(30,6)27(28)16-19-40(29,41)7/h12,26,29-32,42,47H,11,13-24H2,1-10H3/t26-,29+,30-,31-,32+,38-,39+,40+,41+/m0/s1 > <INCHI_KEY> GAXFAQGVGIADCV-DCPFWCGPSA-N > <FORMULA> C41H64O10 > <MOLECULAR_WEIGHT> 716.953 > <EXACT_MASS> 716.449948261 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 115 > <JCHEM_AVERAGE_POLARIZABILITY> 80.91806754727949 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5R,7R,11R,12S,14R,15R)-12-hydroxy-14-[(2R)-1-[(3-methoxy-3-oxopropanoyl)oxy]-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl 1-methyl (3S)-3-hydroxy-3-methylpentanedioate > <ALOGPS_LOGP> 6.10 > <JCHEM_LOGP> 5.658508419333332 > <ALOGPS_LOGS> -6.09 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.525759642393727 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.604988686595842 > <JCHEM_PKA_STRONGEST_BASIC> -0.46456698943928154 > <JCHEM_POLAR_SURFACE_AREA> 145.66000000000003 > <JCHEM_REFRACTIVITY> 193.5912000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.84e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5R,7R,11R,12S,14R,15R)-12-hydroxy-14-[(2R)-1-[(3-methoxy-3-oxopropanoyl)oxy]-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl 1-methyl (3S)-3-hydroxy-3-methylpentanedioate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0020490 (Formipiniate)RDKit 3D 115118 0 0 0 0 0 0 0 0999 V2000 -8.9291 5.7087 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0142 4.3133 1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9143 3.4829 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7672 3.9677 1.6241 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0849 2.0131 1.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7923 1.3169 1.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1979 1.2643 3.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2080 0.7086 0.8232 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9753 0.0182 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7052 -0.4819 -0.5393 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8546 -1.4008 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0038 -2.5846 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1749 -3.3904 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2152 -3.6106 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3536 -4.4044 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2732 -3.0802 1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 -1.2143 -0.7304 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3419 -1.6230 -2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 -0.9462 -2.6622 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6295 -1.6507 -3.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 -1.0805 -1.4513 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8967 -2.5285 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -0.2082 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 -0.0842 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 -0.6452 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 -0.9237 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 -0.5180 -0.3824 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1721 0.9615 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.6437 0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5179 1.8610 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 -0.2521 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 -0.1690 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 1.2507 -0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9266 1.2321 -0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 1.9505 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 2.6645 1.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3231 1.9511 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1417 0.9400 0.7443 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5927 1.0937 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0636 1.0898 2.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7176 -0.4451 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4617 -1.5262 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2340 -1.8870 2.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4843 -2.2306 0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2249 -3.2639 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 1.6340 -1.2224 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5760 1.1623 -2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6145 3.1172 -1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 0.8902 -1.2794 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4277 1.5916 -2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 0.4555 -2.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0401 6.2191 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9239 6.0200 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7138 6.1134 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7135 1.8155 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6581 1.6686 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 -0.7713 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 0.7360 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7605 0.3544 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8065 -0.7998 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8842 -1.6773 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 -3.2541 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2727 -2.2381 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1165 -3.7682 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5689 -4.1852 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1863 -5.5037 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2735 -4.1763 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2271 -3.3793 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3954 -3.3990 2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2952 -1.9573 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -2.1806 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -2.7133 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1373 -1.2081 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 0.1168 -2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6538 -1.7693 -3.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 -3.0671 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 -3.1038 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 -2.6322 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.5745 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 0.0475 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -2.0159 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -0.4268 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0344 1.4108 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 1.3634 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 1.3939 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 2.2235 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 2.7166 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 1.6519 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.0372 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -1.3015 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8279 -0.5836 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -0.7809 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 1.9425 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5470 1.8059 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7786 2.9533 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 0.3527 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9316 2.1352 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5985 1.0559 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7544 0.5340 2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6322 -0.5949 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8630 -0.5364 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6825 -3.7540 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4662 -4.0880 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2011 -2.9198 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 1.7128 -3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 0.0748 -2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 1.3263 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 3.5392 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 3.4585 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 3.6513 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -0.1270 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 2.3570 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 1.9555 -3.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 -0.2146 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 0.8242 -3.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 14 16 1 0 10 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 1 21 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 1 24 29 1 0 29 30 1 1 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 38 40 1 1 38 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 33 46 1 0 46 47 1 6 46 48 1 0 46 49 1 0 49 50 1 0 50 51 1 0 27 17 1 0 49 29 1 0 27 21 1 0 51 23 1 0 1 52 1 0 1 53 1 0 1 54 1 0 5 55 1 0 5 56 1 0 9 57 1 0 9 58 1 0 10 59 1 6 11 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 13 64 1 0 15 65 1 0 15 66 1 0 15 67 1 0 16 68 1 0 16 69 1 0 16 70 1 0 17 71 1 1 18 72 1 0 18 73 1 0 19 74 1 6 20 75 1 0 22 76 1 0 22 77 1 0 22 78 1 0 25 79 1 0 25 80 1 0 26 81 1 0 26 82 1 0 28 83 1 0 28 84 1 0 28 85 1 0 30 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 1 37 94 1 0 37 95 1 0 39 96 1 0 39 97 1 0 39 98 1 0 40 99 1 0 41100 1 0 41101 1 0 45102 1 0 45103 1 0 45104 1 0 47105 1 0 47106 1 0 47107 1 0 48108 1 0 48109 1 0 48110 1 0 49111 1 6 50112 1 0 50113 1 0 51114 1 0 51115 1 0 M END PDB for NP0020490 (Formipiniate)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 -8.929 5.709 1.353 0.00 0.00 C+0 HETATM 2 O UNK 0 -9.014 4.313 1.506 0.00 0.00 O+0 HETATM 3 C UNK 0 -7.914 3.483 1.638 0.00 0.00 C+0 HETATM 4 O UNK 0 -6.767 3.968 1.624 0.00 0.00 O+0 HETATM 5 C UNK 0 -8.085 2.013 1.795 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.792 1.317 1.918 0.00 0.00 C+0 HETATM 7 O UNK 0 -6.198 1.264 3.023 0.00 0.00 O+0 HETATM 8 O UNK 0 -6.208 0.709 0.823 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.975 0.018 0.843 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.705 -0.482 -0.539 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.855 -1.401 -0.910 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.004 -2.585 0.007 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.175 -3.390 -0.503 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.215 -3.611 0.262 0.00 0.00 C+0 HETATM 15 C UNK 0 -9.354 -4.404 -0.260 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.273 -3.080 1.645 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.442 -1.214 -0.730 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.342 -1.623 -2.182 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.062 -0.946 -2.662 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.630 -1.651 -3.767 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.233 -1.081 -1.451 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.897 -2.529 -1.227 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.028 -0.208 -1.420 0.00 0.00 C+0 HETATM 24 C UNK 0 0.503 -0.084 -0.209 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.127 -0.645 1.005 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.588 -0.924 0.933 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.164 -0.518 -0.382 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.172 0.962 -0.530 0.00 0.00 C+0 HETATM 29 C UNK 0 1.808 0.644 0.039 0.00 0.00 C+0 HETATM 30 C UNK 0 1.518 1.861 0.847 0.00 0.00 C+0 HETATM 31 C UNK 0 2.745 -0.252 0.842 0.00 0.00 C+0 HETATM 32 C UNK 0 4.174 -0.169 0.362 0.00 0.00 C+0 HETATM 33 C UNK 0 4.556 1.251 -0.003 0.00 0.00 C+0 HETATM 34 O UNK 0 5.927 1.232 -0.343 0.00 0.00 O+0 HETATM 35 C UNK 0 6.899 1.950 0.319 0.00 0.00 C+0 HETATM 36 O UNK 0 6.519 2.664 1.294 0.00 0.00 O+0 HETATM 37 C UNK 0 8.323 1.951 -0.015 0.00 0.00 C+0 HETATM 38 C UNK 0 9.142 0.940 0.744 0.00 0.00 C+0 HETATM 39 C UNK 0 10.593 1.094 0.264 0.00 0.00 C+0 HETATM 40 O UNK 0 9.064 1.090 2.121 0.00 0.00 O+0 HETATM 41 C UNK 0 8.718 -0.445 0.297 0.00 0.00 C+0 HETATM 42 C UNK 0 9.462 -1.526 0.978 0.00 0.00 C+0 HETATM 43 O UNK 0 9.234 -1.887 2.171 0.00 0.00 O+0 HETATM 44 O UNK 0 10.484 -2.231 0.330 0.00 0.00 O+0 HETATM 45 C UNK 0 11.225 -3.264 0.922 0.00 0.00 C+0 HETATM 46 C UNK 0 3.748 1.634 -1.222 0.00 0.00 C+0 HETATM 47 C UNK 0 4.576 1.162 -2.431 0.00 0.00 C+0 HETATM 48 C UNK 0 3.615 3.117 -1.362 0.00 0.00 C+0 HETATM 49 C UNK 0 2.449 0.890 -1.279 0.00 0.00 C+0 HETATM 50 C UNK 0 1.428 1.592 -2.167 0.00 0.00 C+0 HETATM 51 C UNK 0 0.508 0.456 -2.640 0.00 0.00 C+0 HETATM 52 H UNK 0 -9.040 6.219 2.327 0.00 0.00 H+0 HETATM 53 H UNK 0 -7.924 6.020 0.961 0.00 0.00 H+0 HETATM 54 H UNK 0 -9.714 6.113 0.675 0.00 0.00 H+0 HETATM 55 H UNK 0 -8.713 1.815 2.670 0.00 0.00 H+0 HETATM 56 H UNK 0 -8.658 1.669 0.895 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.049 -0.771 1.607 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.224 0.736 1.215 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.761 0.354 -1.272 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.806 -0.800 -0.761 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.884 -1.677 -1.973 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.125 -3.254 0.036 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.273 -2.238 1.004 0.00 0.00 H+0 HETATM 64 H UNK 0 -7.117 -3.768 -1.505 0.00 0.00 H+0 HETATM 65 H UNK 0 -9.569 -4.185 -1.329 0.00 0.00 H+0 HETATM 66 H UNK 0 -9.186 -5.504 -0.189 0.00 0.00 H+0 HETATM 67 H UNK 0 -10.274 -4.176 0.319 0.00 0.00 H+0 HETATM 68 H UNK 0 -9.227 -3.379 2.104 0.00 0.00 H+0 HETATM 69 H UNK 0 -7.395 -3.399 2.245 0.00 0.00 H+0 HETATM 70 H UNK 0 -8.295 -1.957 1.565 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.426 -2.181 -0.142 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.220 -2.713 -2.321 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.137 -1.208 -2.831 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.253 0.117 -2.966 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.654 -1.769 -3.820 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.648 -3.067 -0.605 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.879 -3.104 -2.199 0.00 0.00 H+0 HETATM 78 H UNK 0 0.130 -2.632 -0.823 0.00 0.00 H+0 HETATM 79 H UNK 0 0.442 -1.575 1.304 0.00 0.00 H+0 HETATM 80 H UNK 0 0.049 0.048 1.888 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.730 -2.016 1.141 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.079 -0.427 1.799 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.034 1.411 0.500 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.277 1.363 -1.092 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.037 1.394 -1.045 0.00 0.00 H+0 HETATM 86 H UNK 0 0.456 2.224 0.714 0.00 0.00 H+0 HETATM 87 H UNK 0 2.169 2.717 0.683 0.00 0.00 H+0 HETATM 88 H UNK 0 1.571 1.652 1.957 0.00 0.00 H+0 HETATM 89 H UNK 0 2.672 0.037 1.910 0.00 0.00 H+0 HETATM 90 H UNK 0 2.381 -1.302 0.757 0.00 0.00 H+0 HETATM 91 H UNK 0 4.828 -0.584 1.148 0.00 0.00 H+0 HETATM 92 H UNK 0 4.279 -0.781 -0.539 0.00 0.00 H+0 HETATM 93 H UNK 0 4.435 1.942 0.853 0.00 0.00 H+0 HETATM 94 H UNK 0 8.547 1.806 -1.092 0.00 0.00 H+0 HETATM 95 H UNK 0 8.779 2.953 0.239 0.00 0.00 H+0 HETATM 96 H UNK 0 11.249 0.353 0.739 0.00 0.00 H+0 HETATM 97 H UNK 0 10.932 2.135 0.520 0.00 0.00 H+0 HETATM 98 H UNK 0 10.598 1.056 -0.845 0.00 0.00 H+0 HETATM 99 H UNK 0 9.754 0.534 2.533 0.00 0.00 H+0 HETATM 100 H UNK 0 7.632 -0.595 0.562 0.00 0.00 H+0 HETATM 101 H UNK 0 8.863 -0.536 -0.793 0.00 0.00 H+0 HETATM 102 H UNK 0 10.682 -3.754 1.772 0.00 0.00 H+0 HETATM 103 H UNK 0 11.466 -4.088 0.189 0.00 0.00 H+0 HETATM 104 H UNK 0 12.201 -2.920 1.324 0.00 0.00 H+0 HETATM 105 H UNK 0 4.181 1.713 -3.289 0.00 0.00 H+0 HETATM 106 H UNK 0 4.413 0.075 -2.610 0.00 0.00 H+0 HETATM 107 H UNK 0 5.644 1.326 -2.285 0.00 0.00 H+0 HETATM 108 H UNK 0 4.208 3.539 -2.228 0.00 0.00 H+0 HETATM 109 H UNK 0 2.575 3.458 -1.559 0.00 0.00 H+0 HETATM 110 H UNK 0 4.042 3.651 -0.478 0.00 0.00 H+0 HETATM 111 H UNK 0 2.664 -0.127 -1.725 0.00 0.00 H+0 HETATM 112 H UNK 0 0.857 2.357 -1.623 0.00 0.00 H+0 HETATM 113 H UNK 0 1.930 1.956 -3.079 0.00 0.00 H+0 HETATM 114 H UNK 0 1.185 -0.215 -3.231 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.275 0.824 -3.306 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 55 56 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 57 58 CONECT 10 9 11 17 59 CONECT 11 10 12 60 61 CONECT 12 11 13 62 63 CONECT 13 12 14 64 CONECT 14 13 15 16 CONECT 15 14 65 66 67 CONECT 16 14 68 69 70 CONECT 17 10 18 27 71 CONECT 18 17 19 72 73 CONECT 19 18 20 21 74 CONECT 20 19 75 CONECT 21 19 22 23 27 CONECT 22 21 76 77 78 CONECT 23 21 24 51 CONECT 24 23 25 29 CONECT 25 24 26 79 80 CONECT 26 25 27 81 82 CONECT 27 26 28 17 21 CONECT 28 27 83 84 85 CONECT 29 24 30 31 49 CONECT 30 29 86 87 88 CONECT 31 29 32 89 90 CONECT 32 31 33 91 92 CONECT 33 32 34 46 93 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 94 95 CONECT 38 37 39 40 41 CONECT 39 38 96 97 98 CONECT 40 38 99 CONECT 41 38 42 100 101 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 102 103 104 CONECT 46 33 47 48 49 CONECT 47 46 105 106 107 CONECT 48 46 108 109 110 CONECT 49 46 50 29 111 CONECT 50 49 51 112 113 CONECT 51 50 23 114 115 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 5 CONECT 56 5 CONECT 57 9 CONECT 58 9 CONECT 59 10 CONECT 60 11 CONECT 61 11 CONECT 62 12 CONECT 63 12 CONECT 64 13 CONECT 65 15 CONECT 66 15 CONECT 67 15 CONECT 68 16 CONECT 69 16 CONECT 70 16 CONECT 71 17 CONECT 72 18 CONECT 73 18 CONECT 74 19 CONECT 75 20 CONECT 76 22 CONECT 77 22 CONECT 78 22 CONECT 79 25 CONECT 80 25 CONECT 81 26 CONECT 82 26 CONECT 83 28 CONECT 84 28 CONECT 85 28 CONECT 86 30 CONECT 87 30 CONECT 88 30 CONECT 89 31 CONECT 90 31 CONECT 91 32 CONECT 92 32 CONECT 93 33 CONECT 94 37 CONECT 95 37 CONECT 96 39 CONECT 97 39 CONECT 98 39 CONECT 99 40 CONECT 100 41 CONECT 101 41 CONECT 102 45 CONECT 103 45 CONECT 104 45 CONECT 105 47 CONECT 106 47 CONECT 107 47 CONECT 108 48 CONECT 109 48 CONECT 110 48 CONECT 111 49 CONECT 112 50 CONECT 113 50 CONECT 114 51 CONECT 115 51 MASTER 0 0 0 0 0 0 0 0 115 0 236 0 END SMILES for NP0020490 (Formipiniate)[H]O[C@@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])OC(=O)C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C3=C(C([H])([H])C([H])([H])[C@]4([H])[C@]3(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])C4(C([H])([H])[H])C([H])([H])[H])[C@]12C([H])([H])[H] INCHI for NP0020490 (Formipiniate)InChI=1S/C41H64O10/c1-25(2)12-11-13-26(24-50-34(44)21-33(43)48-9)29-20-31(42)41(8)28-14-15-30-37(3,4)32(51-36(46)23-38(5,47)22-35(45)49-10)17-18-39(30,6)27(28)16-19-40(29,41)7/h12,26,29-32,42,47H,11,13-24H2,1-10H3/t26-,29+,30-,31-,32+,38-,39+,40+,41+/m0/s1 3D Structure for NP0020490 (Formipiniate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C41H64O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 716.9530 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 716.44995 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5R,7R,11R,12S,14R,15R)-12-hydroxy-14-[(2R)-1-[(3-methoxy-3-oxopropanoyl)oxy]-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl 1-methyl (3S)-3-hydroxy-3-methylpentanedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5R,7R,11R,12S,14R,15R)-12-hydroxy-14-[(2R)-1-[(3-methoxy-3-oxopropanoyl)oxy]-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl 1-methyl (3S)-3-hydroxy-3-methylpentanedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)CC(=O)OC[C@H](CCC=C(C)C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)C[C@@](C)(O)CC(=O)OC)C(C)(C)[C@@H]1CC3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H64O10/c1-25(2)12-11-13-26(24-50-34(44)21-33(43)48-9)29-20-31(42)41(8)28-14-15-30-37(3,4)32(51-36(46)23-38(5,47)22-35(45)49-10)17-18-39(30,6)27(28)16-19-40(29,41)7/h12,26,29-32,42,47H,11,13-24H2,1-10H3/t26-,29+,30-,31-,32+,38-,39+,40+,41+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GAXFAQGVGIADCV-DCPFWCGPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA026317 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 146682771 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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