Showing NP-Card for Palustrisolide C (NP0018020)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:38:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:27:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018020 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Palustrisolide C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Palustrisolide C 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 (2S,5R,7R,11S,14R,15R,16S)-16-hydroxy-14-[(2R)-1-[(2S)-3-(hydroxymethyl)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-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 NP0018020 (Palustrisolide C)Mrv1652307042107383D 105109 0 0 0 0 999 V2000 11.5089 -2.4295 -1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8557 -1.1741 -1.7487 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4660 -0.6034 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6765 -1.1864 0.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7853 0.7102 -0.5403 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4541 0.4904 0.1980 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6612 1.7575 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7249 0.0110 1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6757 -0.5928 -0.5393 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3985 -0.8056 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 -1.3827 1.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -0.3180 -0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 -0.4602 0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1390 -1.3190 -0.7946 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8031 -1.6653 -0.2190 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1386 -0.5342 0.5322 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2474 -0.8602 2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 -0.4728 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 0.6941 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 2.0061 0.5340 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1188 1.9515 0.8250 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7759 0.7580 0.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2526 0.8451 0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6757 1.3454 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 1.8450 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3397 0.6589 -0.2815 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4371 0.4110 -1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 1.8786 0.0736 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5598 1.3343 -0.0391 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4717 -0.1522 0.2208 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4501 -0.5279 1.2533 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4556 -1.9991 1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8308 -0.0435 0.9074 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4186 -0.5808 -0.3628 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7174 -0.3136 -1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5262 0.3322 -2.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2428 0.7418 -3.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8197 0.4816 -1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0290 1.1225 -2.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7799 -0.0476 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9456 -0.0994 0.3631 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5907 0.6003 1.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 -0.3799 0.5876 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7227 -0.1370 2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -1.7149 0.1795 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2089 -2.1928 -0.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0147 -1.7608 -0.0448 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1417 -3.0625 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1336 -2.9010 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6095 -2.2995 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3876 1.4519 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5467 1.0991 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 1.8448 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3438 2.6138 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8948 1.8394 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8963 0.0785 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 -0.2376 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3018 -1.5057 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -1.0172 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 -2.2911 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -0.8772 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 -2.0343 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -2.5617 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 0.0496 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.4703 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 -1.5057 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 2.6753 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 2.4884 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 1.9500 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 2.8539 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 0.8985 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.5202 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 0.5512 2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 2.2706 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 2.4860 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 1.2712 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 2.4759 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5534 1.4257 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 0.0077 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3146 -0.1522 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 2.7347 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 2.1676 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 1.6060 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1436 1.8862 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 -0.7472 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 -0.0060 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 -2.2106 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3049 -2.6738 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4966 -2.1969 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5594 -0.3566 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9346 1.0560 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5498 -1.6961 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9393 1.1825 -3.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9161 0.5213 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1520 2.1151 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8457 0.3050 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1812 -1.1509 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7503 1.5630 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 0.6719 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -1.0605 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 0.2505 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 -2.4308 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 -3.1516 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -2.5215 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -2.0145 -1.1146 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 1 0 0 0 0 6 8 1 1 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 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 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 30 43 1 0 0 0 0 43 44 1 1 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 23 13 1 0 0 0 0 43 26 1 0 0 0 0 22 16 1 0 0 0 0 40 34 1 0 0 0 0 47 18 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 8 56 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 13 59 1 1 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 17 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 6 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 27 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 30 85 1 6 0 0 0 31 86 1 1 0 0 0 32 87 1 0 0 0 0 32 88 1 0 0 0 0 32 89 1 0 0 0 0 33 90 1 0 0 0 0 33 91 1 0 0 0 0 34 92 1 1 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 45102 1 1 0 0 0 46103 1 0 0 0 0 47104 1 0 0 0 0 47105 1 0 0 0 0 M END 3D MOL for NP0018020 (Palustrisolide C)RDKit 3D 105109 0 0 0 0 0 0 0 0999 V2000 11.5089 -2.4295 -1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8557 -1.1741 -1.7487 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4660 -0.6034 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6765 -1.1864 0.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7853 0.7102 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4541 0.4904 0.1980 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6612 1.7575 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7249 0.0110 1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6757 -0.5928 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 -0.8056 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 -1.3827 1.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -0.3180 -0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 -0.4602 0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1390 -1.3190 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8031 -1.6653 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 -0.5342 0.5322 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2474 -0.8602 2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 -0.4728 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 0.6941 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 2.0061 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 1.9515 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 0.7580 0.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2526 0.8451 0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6757 1.3454 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 1.8450 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3397 0.6589 -0.2815 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4371 0.4110 -1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 1.8786 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5598 1.3343 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4717 -0.1522 0.2208 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4501 -0.5279 1.2533 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4556 -1.9991 1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8308 -0.0435 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4186 -0.5808 -0.3628 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7174 -0.3136 -1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5262 0.3322 -2.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2428 0.7418 -3.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8197 0.4816 -1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0290 1.1225 -2.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7799 -0.0476 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9456 -0.0994 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5907 0.6003 1.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 -0.3799 0.5876 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7227 -0.1370 2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -1.7149 0.1795 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2089 -2.1928 -0.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0147 -1.7608 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1417 -3.0625 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1336 -2.9010 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6095 -2.2995 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3876 1.4519 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5467 1.0991 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 1.8448 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3438 2.6138 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8948 1.8394 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8963 0.0785 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 -0.2376 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3018 -1.5057 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -1.0172 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 -2.2911 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -0.8772 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 -2.0343 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -2.5617 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 0.0496 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.4703 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 -1.5057 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 2.6753 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 2.4884 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 1.9500 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 2.8539 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 0.8985 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.5202 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 0.5512 2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 2.2706 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 2.4860 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 1.2712 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 2.4759 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5534 1.4257 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 0.0077 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3146 -0.1522 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 2.7347 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 2.1676 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 1.6060 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1436 1.8862 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 -0.7472 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 -0.0060 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 -2.2106 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3049 -2.6738 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4966 -2.1969 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5594 -0.3566 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9346 1.0560 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5498 -1.6961 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9393 1.1825 -3.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9161 0.5213 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1520 2.1151 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8457 0.3050 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1812 -1.1509 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7503 1.5630 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 0.6719 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -1.0605 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 0.2505 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 -2.4308 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 -3.1516 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -2.5215 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -2.0145 -1.1146 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 1 0 6 8 1 1 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 1 23 25 1 0 19 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 2 0 40 41 1 0 41 42 1 0 30 43 1 0 43 44 1 1 43 45 1 0 45 46 1 0 45 47 1 0 23 13 1 0 43 26 1 0 22 16 1 0 40 34 1 0 47 18 1 0 1 48 1 0 1 49 1 0 1 50 1 0 5 51 1 0 5 52 1 0 7 53 1 0 7 54 1 0 7 55 1 0 8 56 1 0 9 57 1 0 9 58 1 0 13 59 1 1 14 60 1 0 14 61 1 0 15 62 1 0 15 63 1 0 17 64 1 0 17 65 1 0 17 66 1 0 20 67 1 0 20 68 1 0 21 69 1 0 21 70 1 0 22 71 1 6 24 72 1 0 24 73 1 0 24 74 1 0 25 75 1 0 25 76 1 0 25 77 1 0 27 78 1 0 27 79 1 0 27 80 1 0 28 81 1 0 28 82 1 0 29 83 1 0 29 84 1 0 30 85 1 6 31 86 1 1 32 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 1 39 93 1 0 39 94 1 0 39 95 1 0 41 96 1 0 41 97 1 0 42 98 1 0 44 99 1 0 44100 1 0 44101 1 0 45102 1 1 46103 1 0 47104 1 0 47105 1 0 M END 3D SDF for NP0018020 (Palustrisolide C)Mrv1652307042107383D 105109 0 0 0 0 999 V2000 11.5089 -2.4295 -1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8557 -1.1741 -1.7487 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4660 -0.6034 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6765 -1.1864 0.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7853 0.7102 -0.5403 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4541 0.4904 0.1980 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6612 1.7575 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7249 0.0110 1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6757 -0.5928 -0.5393 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3985 -0.8056 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 -1.3827 1.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -0.3180 -0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 -0.4602 0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1390 -1.3190 -0.7946 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8031 -1.6653 -0.2190 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1386 -0.5342 0.5322 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2474 -0.8602 2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 -0.4728 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 0.6941 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 2.0061 0.5340 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1188 1.9515 0.8250 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7759 0.7580 0.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2526 0.8451 0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6757 1.3454 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 1.8450 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3397 0.6589 -0.2815 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4371 0.4110 -1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 1.8786 0.0736 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5598 1.3343 -0.0391 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4717 -0.1522 0.2208 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4501 -0.5279 1.2533 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4556 -1.9991 1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8308 -0.0435 0.9074 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4186 -0.5808 -0.3628 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7174 -0.3136 -1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5262 0.3322 -2.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2428 0.7418 -3.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8197 0.4816 -1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0290 1.1225 -2.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7799 -0.0476 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9456 -0.0994 0.3631 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5907 0.6003 1.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 -0.3799 0.5876 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7227 -0.1370 2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -1.7149 0.1795 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2089 -2.1928 -0.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0147 -1.7608 -0.0448 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1417 -3.0625 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1336 -2.9010 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6095 -2.2995 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3876 1.4519 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5467 1.0991 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 1.8448 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3438 2.6138 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8948 1.8394 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8963 0.0785 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 -0.2376 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3018 -1.5057 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -1.0172 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 -2.2911 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -0.8772 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 -2.0343 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -2.5617 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 0.0496 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.4703 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 -1.5057 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 2.6753 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 2.4884 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 1.9500 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 2.8539 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 0.8985 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.5202 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 0.5512 2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 2.2706 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 2.4860 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 1.2712 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 2.4759 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5534 1.4257 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 0.0077 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3146 -0.1522 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 2.7347 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 2.1676 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 1.6060 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1436 1.8862 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 -0.7472 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 -0.0060 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 -2.2106 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3049 -2.6738 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4966 -2.1969 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5594 -0.3566 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9346 1.0560 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5498 -1.6961 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9393 1.1825 -3.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9161 0.5213 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1520 2.1151 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8457 0.3050 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1812 -1.1509 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7503 1.5630 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 0.6719 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -1.0605 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 0.2505 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 -2.4308 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 -3.1516 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -2.5215 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -2.0145 -1.1146 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 1 0 0 0 0 6 8 1 1 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 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 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 30 43 1 0 0 0 0 43 44 1 1 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 23 13 1 0 0 0 0 43 26 1 0 0 0 0 22 16 1 0 0 0 0 40 34 1 0 0 0 0 47 18 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 8 56 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 13 59 1 1 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 17 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 6 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 27 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 30 85 1 6 0 0 0 31 86 1 1 0 0 0 32 87 1 0 0 0 0 32 88 1 0 0 0 0 32 89 1 0 0 0 0 33 90 1 0 0 0 0 33 91 1 0 0 0 0 34 92 1 1 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 45102 1 1 0 0 0 46103 1 0 0 0 0 47104 1 0 0 0 0 47105 1 0 0 0 0 M END > <DATABASE_ID> NP0018020 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C1=C(C(=O)O[C@@]1([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@]([H])(O[H])[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/C38H58O9/c1-21(16-27-23(20-39)22(2)33(43)46-27)24-12-15-37(7)25-10-11-28-34(3,4)30(47-32(42)19-35(5,44)18-31(41)45-9)13-14-36(28,6)26(25)17-29(40)38(24,37)8/h21,24,27-30,39-40,44H,10-20H2,1-9H3/t21-,24-,27+,28+,29+,30-,35+,36-,37+,38+/m1/s1 > <INCHI_KEY> POUMRIGFOZCMNW-QGGAKJLRSA-N > <FORMULA> C38H58O9 > <MOLECULAR_WEIGHT> 658.873 > <EXACT_MASS> 658.408083448 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 105 > <JCHEM_AVERAGE_POLARIZABILITY> 74.9987597262174 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5R,7R,11S,14R,15R,16S)-16-hydroxy-14-[(2R)-1-[(2S)-3-(hydroxymethyl)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-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> 4.99 > <JCHEM_LOGP> 4.359261498666667 > <ALOGPS_LOGS> -5.48 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.49238922298738 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.689598459378676 > <JCHEM_PKA_STRONGEST_BASIC> -0.29495068338368 > <JCHEM_POLAR_SURFACE_AREA> 139.59 > <JCHEM_REFRACTIVITY> 177.27200000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.16e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5R,7R,11S,14R,15R,16S)-16-hydroxy-14-[(2R)-1-[(2S)-3-(hydroxymethyl)-4-methyl-5-oxo-2H-furan-2-yl]propan-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 NP0018020 (Palustrisolide C)RDKit 3D 105109 0 0 0 0 0 0 0 0999 V2000 11.5089 -2.4295 -1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8557 -1.1741 -1.7487 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4660 -0.6034 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6765 -1.1864 0.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7853 0.7102 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4541 0.4904 0.1980 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6612 1.7575 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7249 0.0110 1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6757 -0.5928 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 -0.8056 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 -1.3827 1.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -0.3180 -0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 -0.4602 0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1390 -1.3190 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8031 -1.6653 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 -0.5342 0.5322 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2474 -0.8602 2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 -0.4728 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 0.6941 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 2.0061 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 1.9515 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 0.7580 0.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2526 0.8451 0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6757 1.3454 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 1.8450 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3397 0.6589 -0.2815 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4371 0.4110 -1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 1.8786 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5598 1.3343 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4717 -0.1522 0.2208 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4501 -0.5279 1.2533 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4556 -1.9991 1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8308 -0.0435 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4186 -0.5808 -0.3628 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7174 -0.3136 -1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5262 0.3322 -2.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2428 0.7418 -3.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8197 0.4816 -1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0290 1.1225 -2.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7799 -0.0476 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9456 -0.0994 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5907 0.6003 1.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 -0.3799 0.5876 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7227 -0.1370 2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -1.7149 0.1795 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2089 -2.1928 -0.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0147 -1.7608 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1417 -3.0625 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1336 -2.9010 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6095 -2.2995 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3876 1.4519 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5467 1.0991 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 1.8448 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3438 2.6138 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8948 1.8394 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8963 0.0785 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 -0.2376 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3018 -1.5057 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -1.0172 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 -2.2911 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -0.8772 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 -2.0343 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -2.5617 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 0.0496 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.4703 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 -1.5057 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 2.6753 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 2.4884 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 1.9500 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 2.8539 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 0.8985 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.5202 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 0.5512 2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 2.2706 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 2.4860 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 1.2712 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 2.4759 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5534 1.4257 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 0.0077 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3146 -0.1522 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 2.7347 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 2.1676 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 1.6060 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1436 1.8862 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 -0.7472 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 -0.0060 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 -2.2106 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3049 -2.6738 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4966 -2.1969 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5594 -0.3566 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9346 1.0560 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5498 -1.6961 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9393 1.1825 -3.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9161 0.5213 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1520 2.1151 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8457 0.3050 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1812 -1.1509 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7503 1.5630 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 0.6719 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -1.0605 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 0.2505 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 -2.4308 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 -3.1516 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -2.5215 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -2.0145 -1.1146 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 1 0 6 8 1 1 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 1 23 25 1 0 19 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 2 0 40 41 1 0 41 42 1 0 30 43 1 0 43 44 1 1 43 45 1 0 45 46 1 0 45 47 1 0 23 13 1 0 43 26 1 0 22 16 1 0 40 34 1 0 47 18 1 0 1 48 1 0 1 49 1 0 1 50 1 0 5 51 1 0 5 52 1 0 7 53 1 0 7 54 1 0 7 55 1 0 8 56 1 0 9 57 1 0 9 58 1 0 13 59 1 1 14 60 1 0 14 61 1 0 15 62 1 0 15 63 1 0 17 64 1 0 17 65 1 0 17 66 1 0 20 67 1 0 20 68 1 0 21 69 1 0 21 70 1 0 22 71 1 6 24 72 1 0 24 73 1 0 24 74 1 0 25 75 1 0 25 76 1 0 25 77 1 0 27 78 1 0 27 79 1 0 27 80 1 0 28 81 1 0 28 82 1 0 29 83 1 0 29 84 1 0 30 85 1 6 31 86 1 1 32 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 1 39 93 1 0 39 94 1 0 39 95 1 0 41 96 1 0 41 97 1 0 42 98 1 0 44 99 1 0 44100 1 0 44101 1 0 45102 1 1 46103 1 0 47104 1 0 47105 1 0 M END PDB for NP0018020 (Palustrisolide C)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 11.509 -2.430 -1.839 0.00 0.00 C+0 HETATM 2 O UNK 0 10.856 -1.174 -1.749 0.00 0.00 O+0 HETATM 3 C UNK 0 10.466 -0.603 -0.569 0.00 0.00 C+0 HETATM 4 O UNK 0 10.677 -1.186 0.530 0.00 0.00 O+0 HETATM 5 C UNK 0 9.785 0.710 -0.540 0.00 0.00 C+0 HETATM 6 C UNK 0 8.454 0.490 0.198 0.00 0.00 C+0 HETATM 7 C UNK 0 7.661 1.758 0.301 0.00 0.00 C+0 HETATM 8 O UNK 0 8.725 0.011 1.474 0.00 0.00 O+0 HETATM 9 C UNK 0 7.676 -0.593 -0.539 0.00 0.00 C+0 HETATM 10 C UNK 0 6.399 -0.806 0.155 0.00 0.00 C+0 HETATM 11 O UNK 0 6.256 -1.383 1.238 0.00 0.00 O+0 HETATM 12 O UNK 0 5.246 -0.318 -0.454 0.00 0.00 O+0 HETATM 13 C UNK 0 3.969 -0.460 0.114 0.00 0.00 C+0 HETATM 14 C UNK 0 3.139 -1.319 -0.795 0.00 0.00 C+0 HETATM 15 C UNK 0 1.803 -1.665 -0.219 0.00 0.00 C+0 HETATM 16 C UNK 0 1.139 -0.534 0.532 0.00 0.00 C+0 HETATM 17 C UNK 0 1.247 -0.860 2.005 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.313 -0.473 0.213 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.923 0.694 0.175 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.361 2.006 0.534 0.00 0.00 C+0 HETATM 21 C UNK 0 1.119 1.952 0.825 0.00 0.00 C+0 HETATM 22 C UNK 0 1.776 0.758 0.162 0.00 0.00 C+0 HETATM 23 C UNK 0 3.253 0.845 0.339 0.00 0.00 C+0 HETATM 24 C UNK 0 3.676 1.345 1.695 0.00 0.00 C+0 HETATM 25 C UNK 0 3.777 1.845 -0.669 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.340 0.659 -0.282 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.437 0.411 -1.742 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.121 1.879 0.074 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.560 1.334 -0.039 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.472 -0.152 0.221 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.450 -0.528 1.253 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.456 -1.999 1.607 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.831 -0.044 0.907 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.419 -0.581 -0.363 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.717 -0.314 -1.522 0.00 0.00 O+0 HETATM 36 C UNK 0 -7.526 0.332 -2.426 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.243 0.742 -3.600 0.00 0.00 O+0 HETATM 38 C UNK 0 -8.820 0.482 -1.797 0.00 0.00 C+0 HETATM 39 C UNK 0 -10.029 1.123 -2.383 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.780 -0.048 -0.584 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.946 -0.099 0.363 0.00 0.00 C+0 HETATM 42 O UNK 0 -9.591 0.600 1.506 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.029 -0.380 0.588 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.723 -0.137 2.026 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.486 -1.715 0.180 0.00 0.00 C+0 HETATM 46 O UNK 0 -3.209 -2.193 -0.925 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.015 -1.761 -0.045 0.00 0.00 C+0 HETATM 48 H UNK 0 11.142 -3.063 -0.996 0.00 0.00 H+0 HETATM 49 H UNK 0 11.134 -2.901 -2.775 0.00 0.00 H+0 HETATM 50 H UNK 0 12.610 -2.300 -1.825 0.00 0.00 H+0 HETATM 51 H UNK 0 10.388 1.452 0.025 0.00 0.00 H+0 HETATM 52 H UNK 0 9.547 1.099 -1.544 0.00 0.00 H+0 HETATM 53 H UNK 0 7.247 1.845 1.311 0.00 0.00 H+0 HETATM 54 H UNK 0 8.344 2.614 0.161 0.00 0.00 H+0 HETATM 55 H UNK 0 6.895 1.839 -0.495 0.00 0.00 H+0 HETATM 56 H UNK 0 7.896 0.079 2.016 0.00 0.00 H+0 HETATM 57 H UNK 0 7.539 -0.238 -1.573 0.00 0.00 H+0 HETATM 58 H UNK 0 8.302 -1.506 -0.538 0.00 0.00 H+0 HETATM 59 H UNK 0 4.120 -1.017 1.079 0.00 0.00 H+0 HETATM 60 H UNK 0 3.697 -2.291 -0.948 0.00 0.00 H+0 HETATM 61 H UNK 0 3.047 -0.877 -1.809 0.00 0.00 H+0 HETATM 62 H UNK 0 1.183 -2.034 -1.075 0.00 0.00 H+0 HETATM 63 H UNK 0 1.940 -2.562 0.432 0.00 0.00 H+0 HETATM 64 H UNK 0 1.178 0.050 2.641 0.00 0.00 H+0 HETATM 65 H UNK 0 0.352 -1.470 2.267 0.00 0.00 H+0 HETATM 66 H UNK 0 2.109 -1.506 2.256 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.489 2.675 -0.351 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.917 2.488 1.364 0.00 0.00 H+0 HETATM 69 H UNK 0 1.217 1.950 1.929 0.00 0.00 H+0 HETATM 70 H UNK 0 1.650 2.854 0.462 0.00 0.00 H+0 HETATM 71 H UNK 0 1.576 0.899 -0.944 0.00 0.00 H+0 HETATM 72 H UNK 0 4.786 1.520 1.692 0.00 0.00 H+0 HETATM 73 H UNK 0 3.520 0.551 2.465 0.00 0.00 H+0 HETATM 74 H UNK 0 3.218 2.271 2.026 0.00 0.00 H+0 HETATM 75 H UNK 0 2.954 2.486 -1.055 0.00 0.00 H+0 HETATM 76 H UNK 0 4.256 1.271 -1.491 0.00 0.00 H+0 HETATM 77 H UNK 0 4.599 2.476 -0.230 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.553 1.426 -2.233 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.513 0.008 -2.211 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.315 -0.152 -2.048 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.953 2.735 -0.578 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.905 2.168 1.120 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.880 1.606 -1.048 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.144 1.886 0.730 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.679 -0.747 -0.694 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.209 -0.006 2.228 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.791 -2.211 2.461 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.305 -2.674 0.766 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.497 -2.197 2.008 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.559 -0.357 1.720 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.935 1.056 0.881 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.550 -1.696 -0.319 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.939 1.183 -3.490 0.00 0.00 H+0 HETATM 94 H UNK 0 -10.916 0.521 -2.165 0.00 0.00 H+0 HETATM 95 H UNK 0 -10.152 2.115 -1.913 0.00 0.00 H+0 HETATM 96 H UNK 0 -10.846 0.305 -0.137 0.00 0.00 H+0 HETATM 97 H UNK 0 -10.181 -1.151 0.625 0.00 0.00 H+0 HETATM 98 H UNK 0 -9.750 1.563 1.340 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.322 0.672 2.486 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.715 -1.061 2.632 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.665 0.251 2.093 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.752 -2.431 1.013 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.435 -3.152 -0.835 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.540 -2.522 0.629 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.851 -2.014 -1.115 0.00 0.00 H+0 CONECT 1 2 48 49 50 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 51 52 CONECT 6 5 7 8 9 CONECT 7 6 53 54 55 CONECT 8 6 56 CONECT 9 6 10 57 58 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 23 59 CONECT 14 13 15 60 61 CONECT 15 14 16 62 63 CONECT 16 15 17 18 22 CONECT 17 16 64 65 66 CONECT 18 16 19 47 CONECT 19 18 20 26 CONECT 20 19 21 67 68 CONECT 21 20 22 69 70 CONECT 22 21 23 16 71 CONECT 23 22 24 25 13 CONECT 24 23 72 73 74 CONECT 25 23 75 76 77 CONECT 26 19 27 28 43 CONECT 27 26 78 79 80 CONECT 28 26 29 81 82 CONECT 29 28 30 83 84 CONECT 30 29 31 43 85 CONECT 31 30 32 33 86 CONECT 32 31 87 88 89 CONECT 33 31 34 90 91 CONECT 34 33 35 40 92 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 93 94 95 CONECT 40 38 41 34 CONECT 41 40 42 96 97 CONECT 42 41 98 CONECT 43 30 44 45 26 CONECT 44 43 99 100 101 CONECT 45 43 46 47 102 CONECT 46 45 103 CONECT 47 45 18 104 105 CONECT 48 1 CONECT 49 1 CONECT 50 1 CONECT 51 5 CONECT 52 5 CONECT 53 7 CONECT 54 7 CONECT 55 7 CONECT 56 8 CONECT 57 9 CONECT 58 9 CONECT 59 13 CONECT 60 14 CONECT 61 14 CONECT 62 15 CONECT 63 15 CONECT 64 17 CONECT 65 17 CONECT 66 17 CONECT 67 20 CONECT 68 20 CONECT 69 21 CONECT 70 21 CONECT 71 22 CONECT 72 24 CONECT 73 24 CONECT 74 24 CONECT 75 25 CONECT 76 25 CONECT 77 25 CONECT 78 27 CONECT 79 27 CONECT 80 27 CONECT 81 28 CONECT 82 28 CONECT 83 29 CONECT 84 29 CONECT 85 30 CONECT 86 31 CONECT 87 32 CONECT 88 32 CONECT 89 32 CONECT 90 33 CONECT 91 33 CONECT 92 34 CONECT 93 39 CONECT 94 39 CONECT 95 39 CONECT 96 41 CONECT 97 41 CONECT 98 42 CONECT 99 44 CONECT 100 44 CONECT 101 44 CONECT 102 45 CONECT 103 46 CONECT 104 47 CONECT 105 47 MASTER 0 0 0 0 0 0 0 0 105 0 218 0 END SMILES for NP0018020 (Palustrisolide C)[H]OC([H])([H])C1=C(C(=O)O[C@@]1([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@]([H])(O[H])[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 NP0018020 (Palustrisolide C)InChI=1S/C38H58O9/c1-21(16-27-23(20-39)22(2)33(43)46-27)24-12-15-37(7)25-10-11-28-34(3,4)30(47-32(42)19-35(5,44)18-31(41)45-9)13-14-36(28,6)26(25)17-29(40)38(24,37)8/h21,24,27-30,39-40,44H,10-20H2,1-9H3/t21-,24-,27+,28+,29+,30-,35+,36-,37+,38+/m1/s1 3D Structure for NP0018020 (Palustrisolide C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C38H58O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 658.8730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 658.40808 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5R,7R,11S,14R,15R,16S)-16-hydroxy-14-[(2R)-1-[(2S)-3-(hydroxymethyl)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-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,11S,14R,15R,16S)-16-hydroxy-14-[(2R)-1-[(2S)-3-(hydroxymethyl)-4-methyl-5-oxo-2H-furan-2-yl]propan-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)C[C@](C)(O)CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)[C@H](C)C[C@@H]2OC(=O)C(C)=C2CO)C1(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H58O9/c1-21(16-27-23(20-39)22(2)33(43)46-27)24-12-15-37(7)25-10-11-28-34(3,4)30(47-32(42)19-35(5,44)18-31(41)45-9)13-14-36(28,6)26(25)17-29(40)38(24,37)8/h21,24,27-30,39-40,44H,10-20H2,1-9H3/t21-,24-,27+,28+,29+,30-,35+,36-,37+,38+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | POUMRIGFOZCMNW-QGGAKJLRSA-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 | NPA023719 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442190 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139590972 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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