Showing NP-Card for Lepiotaprocerin E (NP0017739)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:24:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:26:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0017739 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Lepiotaprocerin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Lepiotaprocerin E is found in Macrolepiota procera. Based on a literature review very few articles have been published on Lepiotaprocerin E. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0017739 (Lepiotaprocerin E)Mrv1652307042107283D 80 85 0 0 0 0 999 V2000 -4.0012 4.6990 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 4.0943 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 4.6920 -0.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 2.8744 0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 2.2728 -0.2286 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0535 2.1480 0.4849 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5688 1.1332 -0.3969 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8085 1.6477 -1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 0.5205 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 -0.7283 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 -1.7128 -0.7933 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0788 -0.8995 -1.4394 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5599 0.0601 -0.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4937 -0.5003 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 0.8503 -0.6516 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1213 0.4202 -0.2643 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5271 0.3868 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5058 -0.7710 -1.0818 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8271 -1.3919 -0.9211 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2057 -1.9389 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4650 -1.6024 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3337 -1.9142 1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9498 -0.8125 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1250 -0.3260 -0.6934 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9079 -0.6937 -1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 -2.3766 -1.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 -2.2203 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 -2.5267 -1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 -2.1369 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6418 -2.8809 -1.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 -0.8959 -0.4814 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4631 0.1252 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5019 -1.2101 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 -0.3940 -0.2470 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1581 0.5402 0.9093 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8603 1.3018 0.7248 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2931 -1.4658 -0.1558 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3556 -2.3794 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 5.2665 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 3.9283 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5023 5.4393 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 2.9384 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1322 1.8723 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 3.1091 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 1.6221 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 2.7462 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 1.2372 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 -2.4316 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -0.3376 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 -1.4989 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 -1.5658 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -0.4046 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 0.1434 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 0.9292 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 1.2450 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 1.2262 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6579 0.5253 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3971 -0.5777 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 -0.6477 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 -1.5915 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 -2.3147 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 -2.5117 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1149 -1.1763 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3989 -1.8734 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 -2.9039 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3941 -3.0669 -2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2032 -0.3955 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9034 0.9312 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7207 0.6058 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5758 -1.2706 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2456 -2.2218 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4535 -0.4329 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 0.2077 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 0.0424 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 1.2819 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 1.7421 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 2.1933 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -2.0112 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 -3.4050 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -2.5818 1.3504 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 6 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 6 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 NP0017739 (Lepiotaprocerin E)RDKit 3D 80 85 0 0 0 0 0 0 0 0999 V2000 -4.0012 4.6990 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 4.0943 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 4.6920 -0.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 2.8744 0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 2.2728 -0.2286 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0535 2.1480 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 1.1332 -0.3969 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8085 1.6477 -1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 0.5205 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 -0.7283 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 -1.7128 -0.7933 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0788 -0.8995 -1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 0.0601 -0.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4937 -0.5003 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 0.8503 -0.6516 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1213 0.4202 -0.2643 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5271 0.3868 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5058 -0.7710 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8271 -1.3919 -0.9211 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2057 -1.9389 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4650 -1.6024 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3337 -1.9142 1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9498 -0.8125 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1250 -0.3260 -0.6934 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9079 -0.6937 -1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 -2.3766 -1.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 -2.2203 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 -2.5267 -1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 -2.1369 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6418 -2.8809 -1.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 -0.8959 -0.4814 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4631 0.1252 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5019 -1.2101 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 -0.3940 -0.2470 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1581 0.5402 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 1.3018 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2931 -1.4658 -0.1558 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3556 -2.3794 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 5.2665 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 3.9283 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5023 5.4393 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 2.9384 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1322 1.8723 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 3.1091 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 1.6221 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 2.7462 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 1.2372 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 -2.4316 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -0.3376 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 -1.4989 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 -1.5658 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -0.4046 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 0.1434 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 0.9292 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 1.2450 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 1.2262 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6579 0.5253 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3971 -0.5777 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 -0.6477 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 -1.5915 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 -2.3147 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 -2.5117 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1149 -1.1763 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3989 -1.8734 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 -2.9039 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3941 -3.0669 -2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2032 -0.3955 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9034 0.9312 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7207 0.6058 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5758 -1.2706 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2456 -2.2218 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4535 -0.4329 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 0.2077 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 0.0424 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 1.2819 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 1.7421 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 2.1933 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -2.0112 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 -3.4050 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -2.5818 1.3504 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 6 17 56 1 0 17 57 1 0 17 58 1 0 18 59 1 0 18 60 1 0 19 61 1 6 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 NP0017739 (Lepiotaprocerin E)Mrv1652307042107283D 80 85 0 0 0 0 999 V2000 -4.0012 4.6990 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 4.0943 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 4.6920 -0.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 2.8744 0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 2.2728 -0.2286 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0535 2.1480 0.4849 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5688 1.1332 -0.3969 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8085 1.6477 -1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 0.5205 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 -0.7283 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 -1.7128 -0.7933 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0788 -0.8995 -1.4394 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5599 0.0601 -0.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4937 -0.5003 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 0.8503 -0.6516 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1213 0.4202 -0.2643 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5271 0.3868 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5058 -0.7710 -1.0818 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8271 -1.3919 -0.9211 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2057 -1.9389 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4650 -1.6024 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3337 -1.9142 1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9498 -0.8125 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1250 -0.3260 -0.6934 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9079 -0.6937 -1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 -2.3766 -1.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 -2.2203 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 -2.5267 -1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 -2.1369 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6418 -2.8809 -1.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 -0.8959 -0.4814 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4631 0.1252 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5019 -1.2101 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 -0.3940 -0.2470 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1581 0.5402 0.9093 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8603 1.3018 0.7248 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2931 -1.4658 -0.1558 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3556 -2.3794 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 5.2665 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 3.9283 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5023 5.4393 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 2.9384 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1322 1.8723 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 3.1091 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 1.6221 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 2.7462 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 1.2372 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 -2.4316 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -0.3376 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 -1.4989 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 -1.5658 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -0.4046 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 0.1434 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 0.9292 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 1.2450 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 1.2262 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6579 0.5253 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3971 -0.5777 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 -0.6477 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 -1.5915 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 -2.3147 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 -2.5117 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1149 -1.1763 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3989 -1.8734 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 -2.9039 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3941 -3.0669 -2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2032 -0.3955 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9034 0.9312 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7207 0.6058 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5758 -1.2706 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2456 -2.2218 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4535 -0.4329 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 0.2077 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 0.0424 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 1.2819 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 1.7421 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 2.1933 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -2.0112 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 -3.4050 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -2.5818 1.3504 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 6 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 6 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> NP0017739 > <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-SHCRWBOPSA-N > <FORMULA> C32H42O6 > <MOLECULAR_WEIGHT> 522.682 > <EXACT_MASS> 522.298139072 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 59.10884685568417 > <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-[(2S)-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-[(2S)-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 NP0017739 (Lepiotaprocerin E)RDKit 3D 80 85 0 0 0 0 0 0 0 0999 V2000 -4.0012 4.6990 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 4.0943 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 4.6920 -0.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 2.8744 0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 2.2728 -0.2286 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0535 2.1480 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 1.1332 -0.3969 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8085 1.6477 -1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 0.5205 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 -0.7283 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 -1.7128 -0.7933 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0788 -0.8995 -1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 0.0601 -0.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4937 -0.5003 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 0.8503 -0.6516 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1213 0.4202 -0.2643 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5271 0.3868 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5058 -0.7710 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8271 -1.3919 -0.9211 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2057 -1.9389 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4650 -1.6024 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3337 -1.9142 1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9498 -0.8125 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1250 -0.3260 -0.6934 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9079 -0.6937 -1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 -2.3766 -1.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 -2.2203 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 -2.5267 -1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 -2.1369 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6418 -2.8809 -1.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 -0.8959 -0.4814 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4631 0.1252 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5019 -1.2101 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 -0.3940 -0.2470 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1581 0.5402 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 1.3018 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2931 -1.4658 -0.1558 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3556 -2.3794 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 5.2665 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 3.9283 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5023 5.4393 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 2.9384 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1322 1.8723 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 3.1091 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 1.6221 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 2.7462 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 1.2372 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 -2.4316 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -0.3376 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 -1.4989 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 -1.5658 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -0.4046 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 0.1434 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 0.9292 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 1.2450 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 1.2262 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6579 0.5253 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3971 -0.5777 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 -0.6477 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 -1.5915 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 -2.3147 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 -2.5117 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1149 -1.1763 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3989 -1.8734 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 -2.9039 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3941 -3.0669 -2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2032 -0.3955 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9034 0.9312 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7207 0.6058 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5758 -1.2706 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2456 -2.2218 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4535 -0.4329 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 0.2077 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 0.0424 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 1.2819 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 1.7421 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 2.1933 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -2.0112 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 -3.4050 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -2.5818 1.3504 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 6 17 56 1 0 17 57 1 0 17 58 1 0 18 59 1 0 18 60 1 0 19 61 1 6 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 NP0017739 (Lepiotaprocerin E)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 -4.001 4.699 1.154 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.947 4.094 0.263 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.555 4.692 -0.773 0.00 0.00 O+0 HETATM 4 O UNK 0 -2.376 2.874 0.545 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.412 2.273 -0.229 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.054 2.148 0.485 0.00 0.00 C+0 HETATM 7 C UNK 0 0.569 1.133 -0.397 0.00 0.00 C+0 HETATM 8 C UNK 0 0.809 1.648 -1.791 0.00 0.00 C+0 HETATM 9 C UNK 0 1.828 0.521 0.025 0.00 0.00 C+0 HETATM 10 C UNK 0 2.014 -0.728 -0.263 0.00 0.00 C+0 HETATM 11 C UNK 0 1.046 -1.713 -0.793 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.079 -0.900 -1.439 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.560 0.060 -0.381 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.494 -0.500 1.007 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.750 0.850 -0.652 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.121 0.420 -0.264 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.527 0.387 1.142 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.506 -0.771 -1.082 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.827 -1.392 -0.921 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.206 -1.939 0.368 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.465 -1.602 0.575 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.334 -1.914 1.744 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.950 -0.813 -0.567 0.00 0.00 C+0 HETATM 24 O UNK 0 -8.125 -0.326 -0.693 0.00 0.00 O+0 HETATM 25 O UNK 0 -5.908 -0.694 -1.470 0.00 0.00 O+0 HETATM 26 O UNK 0 1.861 -2.377 -1.753 0.00 0.00 O+0 HETATM 27 C UNK 0 3.213 -2.220 -1.466 0.00 0.00 C+0 HETATM 28 C UNK 0 4.384 -2.527 -1.984 0.00 0.00 C+0 HETATM 29 C UNK 0 5.639 -2.137 -1.295 0.00 0.00 C+0 HETATM 30 O UNK 0 6.642 -2.881 -1.415 0.00 0.00 O+0 HETATM 31 C UNK 0 5.711 -0.896 -0.481 0.00 0.00 C+0 HETATM 32 C UNK 0 6.463 0.125 -1.344 0.00 0.00 C+0 HETATM 33 C UNK 0 6.502 -1.210 0.755 0.00 0.00 C+0 HETATM 34 C UNK 0 4.345 -0.394 -0.247 0.00 0.00 C+0 HETATM 35 C UNK 0 4.158 0.540 0.909 0.00 0.00 C+0 HETATM 36 C UNK 0 2.860 1.302 0.725 0.00 0.00 C+0 HETATM 37 C UNK 0 3.293 -1.466 -0.156 0.00 0.00 C+0 HETATM 38 C UNK 0 3.356 -2.379 0.989 0.00 0.00 C+0 HETATM 39 H UNK 0 -4.703 5.266 0.499 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.555 3.928 1.707 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.502 5.439 1.790 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.188 2.938 -1.098 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.132 1.872 1.527 0.00 0.00 H+0 HETATM 44 H UNK 0 0.513 3.109 0.388 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.019 1.622 -2.479 0.00 0.00 H+0 HETATM 46 H UNK 0 1.055 2.746 -1.657 0.00 0.00 H+0 HETATM 47 H UNK 0 1.726 1.237 -2.257 0.00 0.00 H+0 HETATM 48 H UNK 0 0.681 -2.432 -0.060 0.00 0.00 H+0 HETATM 49 H UNK 0 0.452 -0.338 -2.267 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.808 -1.499 -1.948 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.776 -1.566 1.066 0.00 0.00 H+0 HETATM 52 H UNK 0 0.486 -0.405 1.518 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.149 0.143 1.655 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.789 0.929 -1.797 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.782 1.245 -0.715 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.223 1.226 1.795 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.658 0.525 1.182 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.397 -0.578 1.669 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.300 -0.648 -2.162 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.780 -1.591 -0.757 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.762 -2.315 -1.597 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.601 -2.512 1.035 0.00 0.00 H+0 HETATM 63 H UNK 0 -7.115 -1.176 2.568 0.00 0.00 H+0 HETATM 64 H UNK 0 -8.399 -1.873 1.471 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.123 -2.904 2.169 0.00 0.00 H+0 HETATM 66 H UNK 0 4.394 -3.067 -2.919 0.00 0.00 H+0 HETATM 67 H UNK 0 7.203 -0.396 -1.987 0.00 0.00 H+0 HETATM 68 H UNK 0 6.903 0.931 -0.731 0.00 0.00 H+0 HETATM 69 H UNK 0 5.721 0.606 -2.013 0.00 0.00 H+0 HETATM 70 H UNK 0 7.576 -1.271 0.445 0.00 0.00 H+0 HETATM 71 H UNK 0 6.246 -2.222 1.135 0.00 0.00 H+0 HETATM 72 H UNK 0 6.454 -0.433 1.532 0.00 0.00 H+0 HETATM 73 H UNK 0 4.059 0.208 -1.166 0.00 0.00 H+0 HETATM 74 H UNK 0 4.210 0.042 1.896 0.00 0.00 H+0 HETATM 75 H UNK 0 4.980 1.282 0.892 0.00 0.00 H+0 HETATM 76 H UNK 0 2.516 1.742 1.686 0.00 0.00 H+0 HETATM 77 H UNK 0 3.117 2.193 0.082 0.00 0.00 H+0 HETATM 78 H UNK 0 3.908 -2.011 1.873 0.00 0.00 H+0 HETATM 79 H UNK 0 3.753 -3.405 0.733 0.00 0.00 H+0 HETATM 80 H UNK 0 2.310 -2.582 1.350 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 NP0017739 (Lepiotaprocerin E)[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 NP0017739 (Lepiotaprocerin E)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 NP0017739 (Lepiotaprocerin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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-[(2S)-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-[(2S)-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-SHCRWBOPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | NPA027980 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 146684202 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |