Showing NP-Card for Lepiotaprocerin F (NP0017740)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:24:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:26:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0017740 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Lepiotaprocerin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Lepiotaprocerin F is found in Macrolepiota procera. Based on a literature review very few articles have been published on (1R,3R,4R,5S,7R,11R,16S)-3,7,12,12,16-pentamethyl-4-[(2R)-1-[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-13-oxo-18-oxapentacyclo[13.2.1.0³,⁷.0⁸,¹⁷.0¹¹,¹⁶]Octadeca-8(17),14-dien-5-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0017740 (Lepiotaprocerin F)Mrv1652307042107283D 80 85 0 0 0 0 999 V2000 -3.6075 4.6417 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 3.8383 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 4.1664 -1.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 2.6952 0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5762 1.8111 -0.6129 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0668 2.0939 -0.2522 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5195 0.7922 -0.5906 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5580 0.5580 -2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 0.5002 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 -0.7333 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 -1.8925 0.3114 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0319 -1.5183 -0.4187 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4533 -0.1798 0.1293 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1419 0.0260 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 0.3545 -0.2879 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9928 0.0946 0.4930 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1810 -1.3105 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 0.5067 -0.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4991 0.4272 -0.0486 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0708 -0.8551 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9808 -1.2846 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7413 -2.5554 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1206 -0.2656 -1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8967 -0.3158 -2.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2597 0.7566 -1.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 -2.8852 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 -2.5554 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 -2.9979 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7572 -2.2841 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8234 -2.9147 -0.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8105 -0.8104 -0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4606 -0.0928 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6933 -0.5728 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 -0.3077 -0.2787 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2583 1.0462 0.3378 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8625 1.5884 0.0754 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5118 -1.2821 0.4055 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7699 -1.5524 1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5269 5.0912 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9531 3.9745 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 5.4714 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 2.1233 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 2.3526 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 2.9198 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 0.2135 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 1.5904 -2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 0.0044 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -2.1651 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -1.3891 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7711 -2.2959 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 -0.8623 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 0.5223 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 0.8239 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 -0.1281 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 0.7510 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 -1.7992 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 -1.3069 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 -1.9956 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 1.4581 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 -0.2499 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8095 1.2599 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8155 -1.4286 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8982 -2.7849 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6986 -2.4365 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1546 -3.3752 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 -3.9010 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2457 -0.7147 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9132 0.8345 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6558 0.1760 -2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.5742 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6304 -1.4266 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5505 0.4088 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 -0.2103 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 1.0696 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9703 1.7417 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 2.2907 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 2.1997 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4528 -0.8512 2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 -2.6045 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 -1.5083 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 2 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 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 1 0 0 0 15 5 1 0 0 0 0 25 19 1 0 0 0 0 37 27 1 0 0 0 0 13 7 1 0 0 0 0 36 9 1 0 0 0 0 37 10 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 6 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 11 48 1 1 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 6 0 0 0 16 55 1 1 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 1 0 0 0 20 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 28 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 6 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 M END 3D MOL for NP0017740 (Lepiotaprocerin F)RDKit 3D 80 85 0 0 0 0 0 0 0 0999 V2000 -3.6075 4.6417 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 3.8383 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 4.1664 -1.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 2.6952 0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5762 1.8111 -0.6129 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0668 2.0939 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 0.7922 -0.5906 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5580 0.5580 -2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 0.5002 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 -0.7333 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 -1.8925 0.3114 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0319 -1.5183 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 -0.1798 0.1293 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1419 0.0260 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 0.3545 -0.2879 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9928 0.0946 0.4930 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1810 -1.3105 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 0.5067 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4991 0.4272 -0.0486 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0708 -0.8551 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9808 -1.2846 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7413 -2.5554 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1206 -0.2656 -1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8967 -0.3158 -2.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2597 0.7566 -1.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 -2.8852 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 -2.5554 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 -2.9979 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7572 -2.2841 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8234 -2.9147 -0.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8105 -0.8104 -0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4606 -0.0928 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6933 -0.5728 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 -0.3077 -0.2787 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2583 1.0462 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 1.5884 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 -1.2821 0.4055 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7699 -1.5524 1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5269 5.0912 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9531 3.9745 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 5.4714 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 2.1233 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 2.3526 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 2.9198 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 0.2135 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 1.5904 -2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 0.0044 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -2.1651 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -1.3891 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7711 -2.2959 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 -0.8623 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 0.5223 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 0.8239 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 -0.1281 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 0.7510 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 -1.7992 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 -1.3069 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 -1.9956 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 1.4581 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 -0.2499 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8095 1.2599 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8155 -1.4286 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8982 -2.7849 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6986 -2.4365 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1546 -3.3752 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 -3.9010 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2457 -0.7147 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9132 0.8345 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6558 0.1760 -2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.5742 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6304 -1.4266 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5505 0.4088 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 -0.2103 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 1.0696 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9703 1.7417 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 2.2907 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 2.1997 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4528 -0.8512 2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 -2.6045 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 -1.5083 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 11 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 6 31 33 1 0 31 34 1 0 34 35 1 0 35 36 1 0 34 37 1 0 37 38 1 1 15 5 1 0 25 19 1 0 37 27 1 0 13 7 1 0 36 9 1 0 37 10 1 0 1 39 1 0 1 40 1 0 1 41 1 0 5 42 1 6 6 43 1 0 6 44 1 0 8 45 1 0 8 46 1 0 8 47 1 0 11 48 1 1 12 49 1 0 12 50 1 0 14 51 1 0 14 52 1 0 14 53 1 0 15 54 1 6 16 55 1 1 17 56 1 0 17 57 1 0 17 58 1 0 18 59 1 0 18 60 1 0 19 61 1 1 20 62 1 0 22 63 1 0 22 64 1 0 22 65 1 0 28 66 1 0 32 67 1 0 32 68 1 0 32 69 1 0 33 70 1 0 33 71 1 0 33 72 1 0 34 73 1 6 35 74 1 0 35 75 1 0 36 76 1 0 36 77 1 0 38 78 1 0 38 79 1 0 38 80 1 0 M END 3D SDF for NP0017740 (Lepiotaprocerin F)Mrv1652307042107283D 80 85 0 0 0 0 999 V2000 -3.6075 4.6417 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 3.8383 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 4.1664 -1.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 2.6952 0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5762 1.8111 -0.6129 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0668 2.0939 -0.2522 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5195 0.7922 -0.5906 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5580 0.5580 -2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 0.5002 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 -0.7333 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 -1.8925 0.3114 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0319 -1.5183 -0.4187 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4533 -0.1798 0.1293 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1419 0.0260 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 0.3545 -0.2879 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9928 0.0946 0.4930 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1810 -1.3105 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 0.5067 -0.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4991 0.4272 -0.0486 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0708 -0.8551 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9808 -1.2846 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7413 -2.5554 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1206 -0.2656 -1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8967 -0.3158 -2.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2597 0.7566 -1.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 -2.8852 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 -2.5554 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 -2.9979 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7572 -2.2841 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8234 -2.9147 -0.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8105 -0.8104 -0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4606 -0.0928 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6933 -0.5728 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 -0.3077 -0.2787 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2583 1.0462 0.3378 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8625 1.5884 0.0754 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5118 -1.2821 0.4055 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7699 -1.5524 1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5269 5.0912 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9531 3.9745 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 5.4714 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 2.1233 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 2.3526 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 2.9198 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 0.2135 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 1.5904 -2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 0.0044 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -2.1651 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -1.3891 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7711 -2.2959 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 -0.8623 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 0.5223 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 0.8239 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 -0.1281 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 0.7510 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 -1.7992 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 -1.3069 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 -1.9956 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 1.4581 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 -0.2499 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8095 1.2599 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8155 -1.4286 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8982 -2.7849 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6986 -2.4365 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1546 -3.3752 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 -3.9010 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2457 -0.7147 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9132 0.8345 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6558 0.1760 -2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.5742 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6304 -1.4266 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5505 0.4088 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 -0.2103 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 1.0696 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9703 1.7417 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 2.2907 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 2.1997 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4528 -0.8512 2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 -2.6045 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 -1.5083 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 2 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 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 1 0 0 0 15 5 1 0 0 0 0 25 19 1 0 0 0 0 37 27 1 0 0 0 0 13 7 1 0 0 0 0 36 9 1 0 0 0 0 37 10 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 6 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 11 48 1 1 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 6 0 0 0 16 55 1 1 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 1 0 0 0 20 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 28 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 6 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 M END > <DATABASE_ID> NP0017740 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C1=C(C(=O)O[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2(C3=C4[C@]([H])(OC5=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C3([H])[H])[C@@]45C([H])([H])[H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H42O6/c1-16(11-19-12-17(2)28(35)37-19)26-21(36-18(3)33)14-30(6)20-9-10-23-29(4,5)24(34)13-25-32(23,8)27(20)22(38-25)15-31(26,30)7/h12-13,16,19,21-23,26H,9-11,14-15H2,1-8H3/t16-,19-,21+,22-,23+,26+,30+,31-,32-/m1/s1 > <INCHI_KEY> NVPYGXLXWVWRLY-SWMXMBRNSA-N > <FORMULA> C32H42O6 > <MOLECULAR_WEIGHT> 522.682 > <EXACT_MASS> 522.298139072 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 59.22913389706417 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,3R,4R,5S,7R,11R,16S)-3,7,12,12,16-pentamethyl-4-[(2R)-1-[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-13-oxo-18-oxapentacyclo[13.2.1.0^{3,7}.0^{8,17}.0^{11,16}]octadeca-8(17),14-dien-5-yl acetate > <ALOGPS_LOGP> 5.44 > <JCHEM_LOGP> 4.988816811666666 > <ALOGPS_LOGS> -5.55 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.584376142184922 > <JCHEM_PKA_STRONGEST_BASIC> -4.826206790304457 > <JCHEM_POLAR_SURFACE_AREA> 78.9 > <JCHEM_REFRACTIVITY> 145.19789999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.48e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,3R,4R,5S,7R,11R,16S)-3,7,12,12,16-pentamethyl-4-[(2R)-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-13-oxo-18-oxapentacyclo[13.2.1.0^{3,7}.0^{8,17}.0^{11,16}]octadeca-8(17),14-dien-5-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0017740 (Lepiotaprocerin F)RDKit 3D 80 85 0 0 0 0 0 0 0 0999 V2000 -3.6075 4.6417 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 3.8383 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 4.1664 -1.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 2.6952 0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5762 1.8111 -0.6129 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0668 2.0939 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 0.7922 -0.5906 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5580 0.5580 -2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 0.5002 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 -0.7333 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 -1.8925 0.3114 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0319 -1.5183 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 -0.1798 0.1293 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1419 0.0260 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 0.3545 -0.2879 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9928 0.0946 0.4930 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1810 -1.3105 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 0.5067 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4991 0.4272 -0.0486 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0708 -0.8551 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9808 -1.2846 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7413 -2.5554 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1206 -0.2656 -1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8967 -0.3158 -2.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2597 0.7566 -1.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 -2.8852 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 -2.5554 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 -2.9979 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7572 -2.2841 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8234 -2.9147 -0.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8105 -0.8104 -0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4606 -0.0928 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6933 -0.5728 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 -0.3077 -0.2787 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2583 1.0462 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 1.5884 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 -1.2821 0.4055 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7699 -1.5524 1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5269 5.0912 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9531 3.9745 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 5.4714 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 2.1233 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 2.3526 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 2.9198 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 0.2135 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 1.5904 -2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 0.0044 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -2.1651 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -1.3891 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7711 -2.2959 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 -0.8623 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 0.5223 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 0.8239 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 -0.1281 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 0.7510 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 -1.7992 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 -1.3069 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 -1.9956 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 1.4581 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 -0.2499 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8095 1.2599 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8155 -1.4286 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8982 -2.7849 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6986 -2.4365 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1546 -3.3752 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 -3.9010 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2457 -0.7147 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9132 0.8345 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6558 0.1760 -2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.5742 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6304 -1.4266 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5505 0.4088 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 -0.2103 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 1.0696 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9703 1.7417 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 2.2907 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 2.1997 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4528 -0.8512 2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 -2.6045 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 -1.5083 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 11 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 6 31 33 1 0 31 34 1 0 34 35 1 0 35 36 1 0 34 37 1 0 37 38 1 1 15 5 1 0 25 19 1 0 37 27 1 0 13 7 1 0 36 9 1 0 37 10 1 0 1 39 1 0 1 40 1 0 1 41 1 0 5 42 1 6 6 43 1 0 6 44 1 0 8 45 1 0 8 46 1 0 8 47 1 0 11 48 1 1 12 49 1 0 12 50 1 0 14 51 1 0 14 52 1 0 14 53 1 0 15 54 1 6 16 55 1 1 17 56 1 0 17 57 1 0 17 58 1 0 18 59 1 0 18 60 1 0 19 61 1 1 20 62 1 0 22 63 1 0 22 64 1 0 22 65 1 0 28 66 1 0 32 67 1 0 32 68 1 0 32 69 1 0 33 70 1 0 33 71 1 0 33 72 1 0 34 73 1 6 35 74 1 0 35 75 1 0 36 76 1 0 36 77 1 0 38 78 1 0 38 79 1 0 38 80 1 0 M END PDB for NP0017740 (Lepiotaprocerin 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 -3.607 4.642 0.920 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.920 3.838 -0.125 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.901 4.166 -1.346 0.00 0.00 O+0 HETATM 4 O UNK 0 -2.278 2.695 0.235 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.576 1.811 -0.613 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.067 2.094 -0.252 0.00 0.00 C+0 HETATM 7 C UNK 0 0.520 0.792 -0.591 0.00 0.00 C+0 HETATM 8 C UNK 0 0.558 0.558 -2.081 0.00 0.00 C+0 HETATM 9 C UNK 0 1.870 0.500 -0.087 0.00 0.00 C+0 HETATM 10 C UNK 0 2.155 -0.733 0.185 0.00 0.00 C+0 HETATM 11 C UNK 0 1.247 -1.893 0.311 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.032 -1.518 -0.419 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.453 -0.180 0.129 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.142 0.026 1.593 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.741 0.355 -0.288 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.993 0.095 0.493 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.181 -1.311 0.948 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.104 0.507 -0.475 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.499 0.427 -0.049 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.071 -0.855 0.332 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.981 -1.285 -0.535 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.741 -2.555 -0.436 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.121 -0.266 -1.554 0.00 0.00 C+0 HETATM 24 O UNK 0 -7.897 -0.316 -2.556 0.00 0.00 O+0 HETATM 25 O UNK 0 -6.260 0.757 -1.231 0.00 0.00 O+0 HETATM 26 O UNK 0 2.011 -2.885 -0.377 0.00 0.00 O+0 HETATM 27 C UNK 0 3.355 -2.555 -0.407 0.00 0.00 C+0 HETATM 28 C UNK 0 4.490 -2.998 -0.908 0.00 0.00 C+0 HETATM 29 C UNK 0 5.757 -2.284 -0.671 0.00 0.00 C+0 HETATM 30 O UNK 0 6.823 -2.915 -0.682 0.00 0.00 O+0 HETATM 31 C UNK 0 5.811 -0.810 -0.414 0.00 0.00 C+0 HETATM 32 C UNK 0 6.461 -0.093 -1.600 0.00 0.00 C+0 HETATM 33 C UNK 0 6.693 -0.573 0.778 0.00 0.00 C+0 HETATM 34 C UNK 0 4.429 -0.308 -0.279 0.00 0.00 C+0 HETATM 35 C UNK 0 4.258 1.046 0.338 0.00 0.00 C+0 HETATM 36 C UNK 0 2.862 1.588 0.075 0.00 0.00 C+0 HETATM 37 C UNK 0 3.512 -1.282 0.406 0.00 0.00 C+0 HETATM 38 C UNK 0 3.770 -1.552 1.828 0.00 0.00 C+0 HETATM 39 H UNK 0 -4.527 5.091 0.478 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.953 3.974 1.748 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.975 5.471 1.295 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.679 2.123 -1.636 0.00 0.00 H+0 HETATM 43 H UNK 0 0.008 2.353 0.801 0.00 0.00 H+0 HETATM 44 H UNK 0 0.292 2.920 -0.892 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.365 0.214 -2.533 0.00 0.00 H+0 HETATM 46 H UNK 0 0.723 1.590 -2.523 0.00 0.00 H+0 HETATM 47 H UNK 0 1.468 0.004 -2.405 0.00 0.00 H+0 HETATM 48 H UNK 0 1.063 -2.165 1.346 0.00 0.00 H+0 HETATM 49 H UNK 0 0.313 -1.389 -1.494 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.771 -2.296 -0.484 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.201 -0.862 2.214 0.00 0.00 H+0 HETATM 52 H UNK 0 0.829 0.522 1.790 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.882 0.824 1.922 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.933 -0.128 -1.321 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.055 0.751 1.344 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.196 -1.799 1.237 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.672 -1.307 1.969 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.720 -1.996 0.334 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.912 1.458 -0.989 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.018 -0.250 -1.349 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.809 1.260 0.647 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.816 -1.429 1.245 0.00 0.00 H+0 HETATM 63 H UNK 0 -7.898 -2.785 0.635 0.00 0.00 H+0 HETATM 64 H UNK 0 -8.699 -2.437 -0.987 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.155 -3.375 -0.888 0.00 0.00 H+0 HETATM 66 H UNK 0 4.452 -3.901 -1.497 0.00 0.00 H+0 HETATM 67 H UNK 0 7.246 -0.715 -2.038 0.00 0.00 H+0 HETATM 68 H UNK 0 6.913 0.835 -1.190 0.00 0.00 H+0 HETATM 69 H UNK 0 5.656 0.176 -2.312 0.00 0.00 H+0 HETATM 70 H UNK 0 7.752 -0.574 0.392 0.00 0.00 H+0 HETATM 71 H UNK 0 6.630 -1.427 1.467 0.00 0.00 H+0 HETATM 72 H UNK 0 6.551 0.409 1.249 0.00 0.00 H+0 HETATM 73 H UNK 0 4.017 -0.210 -1.331 0.00 0.00 H+0 HETATM 74 H UNK 0 4.493 1.070 1.419 0.00 0.00 H+0 HETATM 75 H UNK 0 4.970 1.742 -0.151 0.00 0.00 H+0 HETATM 76 H UNK 0 2.565 2.291 0.899 0.00 0.00 H+0 HETATM 77 H UNK 0 2.891 2.200 -0.850 0.00 0.00 H+0 HETATM 78 H UNK 0 4.453 -0.851 2.339 0.00 0.00 H+0 HETATM 79 H UNK 0 4.130 -2.604 1.977 0.00 0.00 H+0 HETATM 80 H UNK 0 2.803 -1.508 2.407 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 15 42 CONECT 6 5 7 43 44 CONECT 7 6 8 9 13 CONECT 8 7 45 46 47 CONECT 9 7 10 36 CONECT 10 9 11 37 CONECT 11 10 12 26 48 CONECT 12 11 13 49 50 CONECT 13 12 14 15 7 CONECT 14 13 51 52 53 CONECT 15 13 16 5 54 CONECT 16 15 17 18 55 CONECT 17 16 56 57 58 CONECT 18 16 19 59 60 CONECT 19 18 20 25 61 CONECT 20 19 21 62 CONECT 21 20 22 23 CONECT 22 21 63 64 65 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 19 CONECT 26 11 27 CONECT 27 26 28 37 CONECT 28 27 29 66 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 34 CONECT 32 31 67 68 69 CONECT 33 31 70 71 72 CONECT 34 31 35 37 73 CONECT 35 34 36 74 75 CONECT 36 35 9 76 77 CONECT 37 34 38 27 10 CONECT 38 37 78 79 80 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 5 CONECT 43 6 CONECT 44 6 CONECT 45 8 CONECT 46 8 CONECT 47 8 CONECT 48 11 CONECT 49 12 CONECT 50 12 CONECT 51 14 CONECT 52 14 CONECT 53 14 CONECT 54 15 CONECT 55 16 CONECT 56 17 CONECT 57 17 CONECT 58 17 CONECT 59 18 CONECT 60 18 CONECT 61 19 CONECT 62 20 CONECT 63 22 CONECT 64 22 CONECT 65 22 CONECT 66 28 CONECT 67 32 CONECT 68 32 CONECT 69 32 CONECT 70 33 CONECT 71 33 CONECT 72 33 CONECT 73 34 CONECT 74 35 CONECT 75 35 CONECT 76 36 CONECT 77 36 CONECT 78 38 CONECT 79 38 CONECT 80 38 MASTER 0 0 0 0 0 0 0 0 80 0 170 0 END SMILES for NP0017740 (Lepiotaprocerin F)[H]C1=C(C(=O)O[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2(C3=C4[C@]([H])(OC5=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C3([H])[H])[C@@]45C([H])([H])[H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0017740 (Lepiotaprocerin F)InChI=1S/C32H42O6/c1-16(11-19-12-17(2)28(35)37-19)26-21(36-18(3)33)14-30(6)20-9-10-23-29(4,5)24(34)13-25-32(23,8)27(20)22(38-25)15-31(26,30)7/h12-13,16,19,21-23,26H,9-11,14-15H2,1-8H3/t16-,19-,21+,22-,23+,26+,30+,31-,32-/m1/s1 3D Structure for NP0017740 (Lepiotaprocerin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H42O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 522.6820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 522.29814 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,3R,4R,5S,7R,11R,16S)-3,7,12,12,16-pentamethyl-4-[(2R)-1-[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-13-oxo-18-oxapentacyclo[13.2.1.0^{3,7}.0^{8,17}.0^{11,16}]octadeca-8(17),14-dien-5-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,3R,4R,5S,7R,11R,16S)-3,7,12,12,16-pentamethyl-4-[(2R)-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-13-oxo-18-oxapentacyclo[13.2.1.0^{3,7}.0^{8,17}.0^{11,16}]octadeca-8(17),14-dien-5-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](C[C@H]1OC(=O)C(C)=C1)[C@H]1[C@H](C[C@@]2(C)C3=C4[C@@H](C[C@]12C)OC1=CC(=O)C(C)(C)[C@H](CC3)[C@@]41C)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H42O6/c1-16(11-19-12-17(2)28(35)37-19)26-21(36-18(3)33)14-30(6)20-9-10-23-29(4,5)24(34)13-25-32(23,8)27(20)22(38-25)15-31(26,30)7/h12-13,16,19,21-23,26H,9-11,14-15H2,1-8H3/t16-,19-,21+,22-,23+,26+,30+,31-,32-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NVPYGXLXWVWRLY-SWMXMBRNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA027981 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 146684203 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |