Showing NP-Card for Resinacein F (NP0017702)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:22:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:26:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0017702 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Resinacein F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Resinacein F is found in Ganoderma resinaceum. It was first documented in 2018 (PMID: 29490285). Based on a literature review very few articles have been published on Resinacein F. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0017702 (Resinacein F)Mrv1652307042107273D 80 83 0 0 0 0 999 V2000 9.4821 1.3722 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7869 0.2714 -0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9701 -0.4648 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8992 -0.0977 1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2091 -1.6332 0.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1045 -2.7241 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 -1.2242 -0.7457 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2604 -0.2416 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 0.9624 -0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -0.7515 0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8572 0.0244 -0.2107 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9829 -0.3059 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 -0.3041 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 -1.1538 1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 -1.2791 1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 -1.7142 2.8404 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -0.8080 0.6255 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9137 -1.9962 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 -0.0708 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4258 0.4774 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 0.3606 -1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 0.2455 -2.6397 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 0.3754 -1.4074 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2513 0.2081 0.0162 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0400 1.5523 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7585 1.1245 -0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5072 2.4142 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 1.5441 -1.5898 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2706 0.4373 -2.0534 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5029 0.5417 -1.1530 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9900 1.8453 -1.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0776 0.1903 0.2368 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6202 -1.2457 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8733 0.9724 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6280 0.1474 0.4703 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2137 0.2177 1.9293 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7192 0.0891 2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 0.1169 3.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0924 1.6536 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4660 2.2747 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5475 1.0630 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6829 -2.0822 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0374 -2.2240 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2795 -3.5078 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5525 -3.1692 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6460 -0.7412 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -2.0960 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 -1.8328 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -0.5071 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 1.0940 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 0.5067 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 -1.3110 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 -0.3424 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -1.7037 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 -2.2452 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -2.8983 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 -1.8467 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 -0.2916 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 1.4150 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 2.1669 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 2.1151 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1678 1.4576 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 3.1301 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4377 2.9211 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 2.3640 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0482 2.4222 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 1.9417 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8561 -0.5733 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5854 0.5704 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3189 -0.1102 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8525 2.3497 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6313 -1.4815 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0563 -1.9552 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6749 -1.2016 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4589 1.9335 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 1.1326 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9147 0.3809 2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 -0.8827 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7106 -0.5604 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4518 1.1954 2.3795 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 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 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 6 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 20 26 1 0 0 0 0 26 27 1 1 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 30 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 24 13 1 0 0 0 0 35 26 1 0 0 0 0 24 17 1 0 0 0 0 37 19 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 5 42 1 1 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 6 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 14 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 6 0 0 0 31 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 6 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 M END 3D MOL for NP0017702 (Resinacein F)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 9.4821 1.3722 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7869 0.2714 -0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9701 -0.4648 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8992 -0.0977 1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2091 -1.6332 0.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1045 -2.7241 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 -1.2242 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2604 -0.2416 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 0.9624 -0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -0.7515 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 0.0244 -0.2107 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9829 -0.3059 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 -0.3041 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 -1.1538 1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 -1.2791 1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 -1.7142 2.8404 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -0.8080 0.6255 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9137 -1.9962 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 -0.0708 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4258 0.4774 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 0.3606 -1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 0.2455 -2.6397 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 0.3754 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 0.2081 0.0162 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0400 1.5523 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7585 1.1245 -0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5072 2.4142 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 1.5441 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 0.4373 -2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5029 0.5417 -1.1530 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9900 1.8453 -1.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0776 0.1903 0.2368 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6202 -1.2457 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8733 0.9724 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6280 0.1474 0.4703 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2137 0.2177 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7192 0.0891 2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 0.1169 3.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0924 1.6536 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4660 2.2747 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5475 1.0630 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6829 -2.0822 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0374 -2.2240 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2795 -3.5078 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5525 -3.1692 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6460 -0.7412 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -2.0960 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 -1.8328 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -0.5071 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 1.0940 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 0.5067 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 -1.3110 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 -0.3424 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -1.7037 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 -2.2452 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -2.8983 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 -1.8467 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 -0.2916 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 1.4150 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 2.1669 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 2.1151 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1678 1.4576 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 3.1301 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4377 2.9211 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 2.3640 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0482 2.4222 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 1.9417 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8561 -0.5733 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5854 0.5704 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3189 -0.1102 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8525 2.3497 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6313 -1.4815 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0563 -1.9552 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6749 -1.2016 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4589 1.9335 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 1.1326 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9147 0.3809 2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 -0.8827 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7106 -0.5604 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4518 1.1954 2.3795 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 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 6 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 1 20 26 1 0 26 27 1 1 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 1 32 34 1 0 32 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 24 13 1 0 35 26 1 0 24 17 1 0 37 19 1 0 1 39 1 0 1 40 1 0 1 41 1 0 5 42 1 1 6 43 1 0 6 44 1 0 6 45 1 0 7 46 1 0 7 47 1 0 10 48 1 0 10 49 1 0 11 50 1 6 12 51 1 0 12 52 1 0 12 53 1 0 14 54 1 0 18 55 1 0 18 56 1 0 18 57 1 0 23 58 1 0 23 59 1 0 25 60 1 0 25 61 1 0 25 62 1 0 27 63 1 0 27 64 1 0 27 65 1 0 28 66 1 0 28 67 1 0 29 68 1 0 29 69 1 0 30 70 1 6 31 71 1 0 33 72 1 0 33 73 1 0 33 74 1 0 34 75 1 0 34 76 1 0 34 77 1 0 35 78 1 6 36 79 1 0 36 80 1 0 M END 3D SDF for NP0017702 (Resinacein F)Mrv1652307042107273D 80 83 0 0 0 0 999 V2000 9.4821 1.3722 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7869 0.2714 -0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9701 -0.4648 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8992 -0.0977 1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2091 -1.6332 0.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1045 -2.7241 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 -1.2242 -0.7457 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2604 -0.2416 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 0.9624 -0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -0.7515 0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8572 0.0244 -0.2107 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9829 -0.3059 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 -0.3041 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 -1.1538 1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 -1.2791 1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 -1.7142 2.8404 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -0.8080 0.6255 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9137 -1.9962 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 -0.0708 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4258 0.4774 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 0.3606 -1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 0.2455 -2.6397 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 0.3754 -1.4074 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2513 0.2081 0.0162 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0400 1.5523 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7585 1.1245 -0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5072 2.4142 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 1.5441 -1.5898 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2706 0.4373 -2.0534 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5029 0.5417 -1.1530 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9900 1.8453 -1.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0776 0.1903 0.2368 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6202 -1.2457 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8733 0.9724 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6280 0.1474 0.4703 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2137 0.2177 1.9293 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7192 0.0891 2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 0.1169 3.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0924 1.6536 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4660 2.2747 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5475 1.0630 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6829 -2.0822 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0374 -2.2240 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2795 -3.5078 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5525 -3.1692 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6460 -0.7412 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -2.0960 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 -1.8328 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -0.5071 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 1.0940 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 0.5067 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 -1.3110 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 -0.3424 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -1.7037 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 -2.2452 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -2.8983 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 -1.8467 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 -0.2916 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 1.4150 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 2.1669 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 2.1151 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1678 1.4576 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 3.1301 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4377 2.9211 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 2.3640 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0482 2.4222 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 1.9417 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8561 -0.5733 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5854 0.5704 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3189 -0.1102 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8525 2.3497 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6313 -1.4815 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0563 -1.9552 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6749 -1.2016 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4589 1.9335 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 1.1326 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9147 0.3809 2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 -0.8827 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7106 -0.5604 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4518 1.1954 2.3795 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 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 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 6 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 20 26 1 0 0 0 0 26 27 1 1 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 30 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 24 13 1 0 0 0 0 35 26 1 0 0 0 0 24 17 1 0 0 0 0 37 19 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 5 42 1 1 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 6 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 14 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 6 0 0 0 31 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 6 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 M END > <DATABASE_ID> NP0017702 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C(=O)C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@@]1(C(=O)C([H])=C([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3=O)C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H42O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h13,16-17,22-23,35H,9-12,14-15H2,1-8H3/t16-,17-,22+,23+,29+,30-,31+/m1/s1 > <INCHI_KEY> VYCVQRQGZNGHFR-JZNOWYATSA-N > <FORMULA> C31H42O7 > <MOLECULAR_WEIGHT> 526.67 > <EXACT_MASS> 526.293053692 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 58.332108842710454 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (2R,6R)-6-[(2S,5S,7R,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]-2-methyl-4-oxoheptanoate > <ALOGPS_LOGP> 3.74 > <JCHEM_LOGP> 3.966969331000002 > <ALOGPS_LOGS> -5.40 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.0246554752128 > <JCHEM_PKA_STRONGEST_ACIDIC> 17.767938041458656 > <JCHEM_PKA_STRONGEST_BASIC> -0.7785649479217064 > <JCHEM_POLAR_SURFACE_AREA> 114.81 > <JCHEM_REFRACTIVITY> 143.70280000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.12e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (2R,6R)-6-[(2S,5S,7R,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]-2-methyl-4-oxoheptanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0017702 (Resinacein F)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 9.4821 1.3722 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7869 0.2714 -0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9701 -0.4648 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8992 -0.0977 1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2091 -1.6332 0.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1045 -2.7241 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 -1.2242 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2604 -0.2416 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 0.9624 -0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -0.7515 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 0.0244 -0.2107 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9829 -0.3059 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 -0.3041 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 -1.1538 1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 -1.2791 1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 -1.7142 2.8404 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -0.8080 0.6255 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9137 -1.9962 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 -0.0708 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4258 0.4774 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 0.3606 -1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 0.2455 -2.6397 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 0.3754 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 0.2081 0.0162 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0400 1.5523 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7585 1.1245 -0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5072 2.4142 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 1.5441 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 0.4373 -2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5029 0.5417 -1.1530 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9900 1.8453 -1.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0776 0.1903 0.2368 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6202 -1.2457 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8733 0.9724 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6280 0.1474 0.4703 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2137 0.2177 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7192 0.0891 2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 0.1169 3.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0924 1.6536 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4660 2.2747 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5475 1.0630 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6829 -2.0822 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0374 -2.2240 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2795 -3.5078 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5525 -3.1692 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6460 -0.7412 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -2.0960 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 -1.8328 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -0.5071 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 1.0940 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 0.5067 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 -1.3110 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 -0.3424 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -1.7037 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 -2.2452 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -2.8983 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 -1.8467 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 -0.2916 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 1.4150 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 2.1669 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 2.1151 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1678 1.4576 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 3.1301 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4377 2.9211 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 2.3640 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0482 2.4222 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 1.9417 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8561 -0.5733 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5854 0.5704 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3189 -0.1102 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8525 2.3497 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6313 -1.4815 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0563 -1.9552 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6749 -1.2016 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4589 1.9335 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 1.1326 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9147 0.3809 2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 -0.8827 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7106 -0.5604 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4518 1.1954 2.3795 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 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 6 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 1 20 26 1 0 26 27 1 1 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 1 32 34 1 0 32 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 24 13 1 0 35 26 1 0 24 17 1 0 37 19 1 0 1 39 1 0 1 40 1 0 1 41 1 0 5 42 1 1 6 43 1 0 6 44 1 0 6 45 1 0 7 46 1 0 7 47 1 0 10 48 1 0 10 49 1 0 11 50 1 6 12 51 1 0 12 52 1 0 12 53 1 0 14 54 1 0 18 55 1 0 18 56 1 0 18 57 1 0 23 58 1 0 23 59 1 0 25 60 1 0 25 61 1 0 25 62 1 0 27 63 1 0 27 64 1 0 27 65 1 0 28 66 1 0 28 67 1 0 29 68 1 0 29 69 1 0 30 70 1 6 31 71 1 0 33 72 1 0 33 73 1 0 33 74 1 0 34 75 1 0 34 76 1 0 34 77 1 0 35 78 1 6 36 79 1 0 36 80 1 0 M END PDB for NP0017702 (Resinacein 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 9.482 1.372 0.364 0.00 0.00 C+0 HETATM 2 O UNK 0 8.787 0.271 -0.146 0.00 0.00 O+0 HETATM 3 C UNK 0 7.970 -0.465 0.723 0.00 0.00 C+0 HETATM 4 O UNK 0 7.899 -0.098 1.926 0.00 0.00 O+0 HETATM 5 C UNK 0 7.209 -1.633 0.274 0.00 0.00 C+0 HETATM 6 C UNK 0 8.104 -2.724 -0.283 0.00 0.00 C+0 HETATM 7 C UNK 0 6.191 -1.224 -0.746 0.00 0.00 C+0 HETATM 8 C UNK 0 5.260 -0.242 -0.137 0.00 0.00 C+0 HETATM 9 O UNK 0 5.442 0.962 -0.091 0.00 0.00 O+0 HETATM 10 C UNK 0 3.984 -0.752 0.477 0.00 0.00 C+0 HETATM 11 C UNK 0 2.857 0.024 -0.211 0.00 0.00 C+0 HETATM 12 C UNK 0 2.983 -0.306 -1.676 0.00 0.00 C+0 HETATM 13 C UNK 0 1.544 -0.304 0.380 0.00 0.00 C+0 HETATM 14 C UNK 0 1.416 -1.154 1.387 0.00 0.00 C+0 HETATM 15 C UNK 0 0.006 -1.279 1.756 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.392 -1.714 2.840 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.735 -0.808 0.626 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.914 -1.996 -0.318 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.979 -0.071 0.791 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.426 0.477 -0.372 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.600 0.361 -1.528 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.182 0.246 -2.640 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.117 0.375 -1.407 0.00 0.00 C+0 HETATM 24 C UNK 0 0.251 0.208 0.016 0.00 0.00 C+0 HETATM 25 C UNK 0 0.040 1.552 0.705 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.759 1.125 -0.283 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.507 2.414 0.476 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.353 1.544 -1.590 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.271 0.437 -2.053 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.503 0.542 -1.153 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.990 1.845 -1.208 0.00 0.00 O+0 HETATM 32 C UNK 0 -6.078 0.190 0.237 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.620 -1.246 0.450 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.873 0.972 1.288 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.628 0.147 0.470 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.214 0.218 1.929 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.719 0.089 2.011 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.103 0.117 3.088 0.00 0.00 O+0 HETATM 39 H UNK 0 9.092 1.654 1.362 0.00 0.00 H+0 HETATM 40 H UNK 0 9.466 2.275 -0.265 0.00 0.00 H+0 HETATM 41 H UNK 0 10.547 1.063 0.514 0.00 0.00 H+0 HETATM 42 H UNK 0 6.683 -2.082 1.159 0.00 0.00 H+0 HETATM 43 H UNK 0 9.037 -2.224 -0.636 0.00 0.00 H+0 HETATM 44 H UNK 0 8.280 -3.508 0.456 0.00 0.00 H+0 HETATM 45 H UNK 0 7.553 -3.169 -1.162 0.00 0.00 H+0 HETATM 46 H UNK 0 6.646 -0.741 -1.637 0.00 0.00 H+0 HETATM 47 H UNK 0 5.586 -2.096 -1.122 0.00 0.00 H+0 HETATM 48 H UNK 0 3.881 -1.833 0.310 0.00 0.00 H+0 HETATM 49 H UNK 0 3.987 -0.507 1.575 0.00 0.00 H+0 HETATM 50 H UNK 0 3.127 1.094 -0.101 0.00 0.00 H+0 HETATM 51 H UNK 0 2.623 0.507 -2.342 0.00 0.00 H+0 HETATM 52 H UNK 0 2.616 -1.311 -1.921 0.00 0.00 H+0 HETATM 53 H UNK 0 4.101 -0.342 -1.874 0.00 0.00 H+0 HETATM 54 H UNK 0 2.229 -1.704 1.893 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.999 -2.245 -0.364 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.414 -2.898 0.082 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.555 -1.847 -1.323 0.00 0.00 H+0 HETATM 58 H UNK 0 0.387 -0.292 -2.130 0.00 0.00 H+0 HETATM 59 H UNK 0 0.142 1.415 -1.788 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.656 2.167 0.125 0.00 0.00 H+0 HETATM 61 H UNK 0 1.023 2.115 0.647 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.168 1.458 1.765 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.091 3.130 -0.303 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.438 2.921 0.799 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.740 2.364 1.238 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.048 2.422 -1.381 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.673 1.942 -2.332 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.856 -0.573 -1.868 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.585 0.570 -3.108 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.319 -0.110 -1.558 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.853 2.350 -0.392 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.631 -1.482 1.520 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.056 -1.955 -0.155 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.675 -1.202 0.104 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.459 1.934 1.544 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.906 1.133 0.934 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.915 0.381 2.251 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.272 -0.883 0.147 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.711 -0.560 2.541 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.452 1.195 2.380 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 42 CONECT 6 5 43 44 45 CONECT 7 5 8 46 47 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 48 49 CONECT 11 10 12 13 50 CONECT 12 11 51 52 53 CONECT 13 11 14 24 CONECT 14 13 15 54 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 24 CONECT 18 17 55 56 57 CONECT 19 17 20 37 CONECT 20 19 21 26 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 58 59 CONECT 24 23 25 13 17 CONECT 25 24 60 61 62 CONECT 26 20 27 28 35 CONECT 27 26 63 64 65 CONECT 28 26 29 66 67 CONECT 29 28 30 68 69 CONECT 30 29 31 32 70 CONECT 31 30 71 CONECT 32 30 33 34 35 CONECT 33 32 72 73 74 CONECT 34 32 75 76 77 CONECT 35 32 36 26 78 CONECT 36 35 37 79 80 CONECT 37 36 38 19 CONECT 38 37 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 5 CONECT 43 6 CONECT 44 6 CONECT 45 6 CONECT 46 7 CONECT 47 7 CONECT 48 10 CONECT 49 10 CONECT 50 11 CONECT 51 12 CONECT 52 12 CONECT 53 12 CONECT 54 14 CONECT 55 18 CONECT 56 18 CONECT 57 18 CONECT 58 23 CONECT 59 23 CONECT 60 25 CONECT 61 25 CONECT 62 25 CONECT 63 27 CONECT 64 27 CONECT 65 27 CONECT 66 28 CONECT 67 28 CONECT 68 29 CONECT 69 29 CONECT 70 30 CONECT 71 31 CONECT 72 33 CONECT 73 33 CONECT 74 33 CONECT 75 34 CONECT 76 34 CONECT 77 34 CONECT 78 35 CONECT 79 36 CONECT 80 36 MASTER 0 0 0 0 0 0 0 0 80 0 166 0 END SMILES for NP0017702 (Resinacein F)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C(=O)C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@@]1(C(=O)C([H])=C([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3=O)C([H])([H])[H])C([H])([H])[H] INCHI for NP0017702 (Resinacein F)InChI=1S/C31H42O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h13,16-17,22-23,35H,9-12,14-15H2,1-8H3/t16-,17-,22+,23+,29+,30-,31+/m1/s1 3D Structure for NP0017702 (Resinacein F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H42O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 526.6700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 526.29305 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (2R,6R)-6-[(2S,5S,7R,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]-2-methyl-4-oxoheptanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (2R,6R)-6-[(2S,5S,7R,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]-2-methyl-4-oxoheptanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)C(C)CC(=O)C[C@@H](C)C1=CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H42O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h13,16-17,22-23,35H,9-12,14-15H2,1-8H3/t16-,17?,22?,23+,29+,30-,31+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VYCVQRQGZNGHFR-JZNOWYATSA-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 | NPA023680 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442396 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139590935 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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