Showing NP-Card for Lepiotaprocerin L (NP0017746)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:24:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:26:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0017746 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Lepiotaprocerin L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Lepiotaprocerin L is found in Macrolepiota procera. It was first documented in 2018 (PMID: 29510036). Based on a literature review very few articles have been published on (2S,7R,11R,13S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-1-[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),3-dien-13-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0017746 (Lepiotaprocerin L)Mrv1652307042107283D 80 84 0 0 0 0 999 V2000 3.6402 0.2445 -5.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 1.0393 -4.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 2.2982 -4.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 0.4035 -3.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 1.0257 -2.1565 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0663 0.7725 -2.2594 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4580 0.8758 -0.8099 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4352 2.2898 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 0.2543 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 0.2884 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 0.5737 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 1.1484 2.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 0.1917 1.3068 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6585 0.0312 -0.1707 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3928 -1.3802 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 0.6761 -0.7712 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1657 -0.0024 -0.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3819 -1.2967 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 -0.0192 0.8210 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9585 -0.7197 0.8823 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4390 -0.7655 2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5316 -0.0684 2.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3199 0.1305 3.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8525 0.4892 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8369 1.2214 0.8364 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 0.0875 0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 0.0650 1.3442 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3535 -1.1524 2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 1.1817 2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 1.2542 2.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1611 0.2936 1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3075 0.1179 2.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7475 -0.5048 0.6135 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6627 -0.0734 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9364 -1.9753 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 -0.1240 0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7651 -1.0856 -0.7949 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6218 -0.3480 -1.5022 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5325 -0.1938 -4.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 0.9102 -5.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 -0.5825 -5.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 2.1402 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 1.5830 -2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 -0.1657 -2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 2.9872 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 2.6489 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 2.4688 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 0.9481 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -0.8303 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -1.5631 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -1.6291 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 -2.1209 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 1.6604 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 0.7278 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -1.5506 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -2.1297 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 -1.4265 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 -0.6021 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 1.0093 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 -1.7337 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 -1.3145 3.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6319 0.2582 4.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 -0.7595 3.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9459 1.0426 3.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 -0.8703 3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 -1.2970 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9051 -2.0284 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 1.9224 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6284 2.0803 2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4107 -0.7322 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7236 -0.2515 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4661 0.9799 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4706 -2.1604 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0124 -2.5684 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6274 -2.4268 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4459 0.8886 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4925 -1.4112 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 -1.9475 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.0402 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1184 0.4692 -2.0750 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 1 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 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 10 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 16 5 1 0 0 0 0 26 20 1 0 0 0 0 36 27 1 0 0 0 0 14 7 1 0 0 0 0 38 9 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 8 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 1 0 0 0 17 54 1 6 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 6 0 0 0 21 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 28 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 30 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 6 0 0 0 37 77 1 0 0 0 0 37 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 NP0017746 (Lepiotaprocerin L)RDKit 3D 80 84 0 0 0 0 0 0 0 0999 V2000 3.6402 0.2445 -5.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 1.0393 -4.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 2.2982 -4.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 0.4035 -3.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 1.0257 -2.1565 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0663 0.7725 -2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 0.8758 -0.8099 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4352 2.2898 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 0.2543 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 0.2884 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 0.5737 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 1.1484 2.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 0.1917 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 0.0312 -0.1707 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3928 -1.3802 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 0.6761 -0.7712 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1657 -0.0024 -0.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3819 -1.2967 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 -0.0192 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9585 -0.7197 0.8823 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4390 -0.7655 2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5316 -0.0684 2.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3199 0.1305 3.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8525 0.4892 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8369 1.2214 0.8364 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 0.0875 0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 0.0650 1.3442 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3535 -1.1524 2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 1.1817 2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 1.2542 2.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1611 0.2936 1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3075 0.1179 2.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7475 -0.5048 0.6135 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6627 -0.0734 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9364 -1.9753 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 -0.1240 0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7651 -1.0856 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 -0.3480 -1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -0.1938 -4.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 0.9102 -5.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 -0.5825 -5.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 2.1402 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 1.5830 -2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 -0.1657 -2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 2.9872 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 2.6489 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 2.4688 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 0.9481 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -0.8303 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -1.5631 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -1.6291 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 -2.1209 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 1.6604 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 0.7278 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -1.5506 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -2.1297 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 -1.4265 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 -0.6021 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 1.0093 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 -1.7337 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 -1.3145 3.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6319 0.2582 4.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 -0.7595 3.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9459 1.0426 3.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 -0.8703 3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 -1.2970 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9051 -2.0284 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 1.9224 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6284 2.0803 2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4107 -0.7322 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7236 -0.2515 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4661 0.9799 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4706 -2.1604 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0124 -2.5684 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6274 -2.4268 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4459 0.8886 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4925 -1.4112 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 -1.9475 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.0402 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1184 0.4692 -2.0750 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 1 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 10 27 1 0 27 28 1 1 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 6 33 35 1 0 33 36 1 0 36 37 1 0 37 38 1 0 16 5 1 0 26 20 1 0 36 27 1 0 14 7 1 0 38 9 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 8 45 1 0 8 46 1 0 8 47 1 0 13 48 1 0 13 49 1 0 15 50 1 0 15 51 1 0 15 52 1 0 16 53 1 1 17 54 1 6 18 55 1 0 18 56 1 0 18 57 1 0 19 58 1 0 19 59 1 0 20 60 1 6 21 61 1 0 23 62 1 0 23 63 1 0 23 64 1 0 28 65 1 0 28 66 1 0 28 67 1 0 29 68 1 0 30 69 1 0 34 70 1 0 34 71 1 0 34 72 1 0 35 73 1 0 35 74 1 0 35 75 1 0 36 76 1 6 37 77 1 0 37 78 1 0 38 79 1 0 38 80 1 0 M END 3D SDF for NP0017746 (Lepiotaprocerin L)Mrv1652307042107283D 80 84 0 0 0 0 999 V2000 3.6402 0.2445 -5.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 1.0393 -4.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 2.2982 -4.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 0.4035 -3.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 1.0257 -2.1565 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0663 0.7725 -2.2594 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4580 0.8758 -0.8099 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4352 2.2898 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 0.2543 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 0.2884 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 0.5737 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 1.1484 2.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 0.1917 1.3068 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6585 0.0312 -0.1707 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3928 -1.3802 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 0.6761 -0.7712 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1657 -0.0024 -0.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3819 -1.2967 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 -0.0192 0.8210 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9585 -0.7197 0.8823 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4390 -0.7655 2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5316 -0.0684 2.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3199 0.1305 3.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8525 0.4892 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8369 1.2214 0.8364 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 0.0875 0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 0.0650 1.3442 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3535 -1.1524 2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 1.1817 2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 1.2542 2.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1611 0.2936 1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3075 0.1179 2.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7475 -0.5048 0.6135 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6627 -0.0734 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9364 -1.9753 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 -0.1240 0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7651 -1.0856 -0.7949 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6218 -0.3480 -1.5022 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5325 -0.1938 -4.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 0.9102 -5.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 -0.5825 -5.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 2.1402 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 1.5830 -2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 -0.1657 -2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 2.9872 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 2.6489 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 2.4688 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 0.9481 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -0.8303 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -1.5631 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -1.6291 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 -2.1209 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 1.6604 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 0.7278 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -1.5506 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -2.1297 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 -1.4265 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 -0.6021 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 1.0093 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 -1.7337 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 -1.3145 3.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6319 0.2582 4.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 -0.7595 3.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9459 1.0426 3.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 -0.8703 3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 -1.2970 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9051 -2.0284 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 1.9224 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6284 2.0803 2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4107 -0.7322 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7236 -0.2515 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4661 0.9799 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4706 -2.1604 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0124 -2.5684 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6274 -2.4268 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4459 0.8886 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4925 -1.4112 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 -1.9475 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.0402 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1184 0.4692 -2.0750 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 1 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 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 10 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 16 5 1 0 0 0 0 26 20 1 0 0 0 0 36 27 1 0 0 0 0 14 7 1 0 0 0 0 38 9 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 8 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 1 0 0 0 17 54 1 6 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 6 0 0 0 21 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 28 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 30 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 6 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 M END > <DATABASE_ID> NP0017746 > <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=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@]1(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H42O6/c1-17(13-20-14-18(2)28(36)38-20)26-23(37-19(3)33)16-31(7)21-9-10-24-29(4,5)25(35)11-12-30(24,6)27(21)22(34)15-32(26,31)8/h11-12,14,17,20,23-24,26H,9-10,13,15-16H2,1-8H3/t17-,20-,23+,24+,26+,30+,31+,32-/m1/s1 > <INCHI_KEY> FCOHRICIHWBLBL-ZBJJNELHSA-N > <FORMULA> C32H42O6 > <MOLECULAR_WEIGHT> 522.682 > <EXACT_MASS> 522.298139072 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 58.911787352386696 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,7R,11R,13S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-1-[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),3-dien-13-yl acetate > <ALOGPS_LOGP> 4.36 > <JCHEM_LOGP> 5.591786958333333 > <ALOGPS_LOGS> -5.63 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.584302437802286 > <JCHEM_PKA_STRONGEST_BASIC> -5.008404330090158 > <JCHEM_POLAR_SURFACE_AREA> 86.74000000000001 > <JCHEM_REFRACTIVITY> 145.99339999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.22e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,7R,11R,13S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),3-dien-13-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0017746 (Lepiotaprocerin L)RDKit 3D 80 84 0 0 0 0 0 0 0 0999 V2000 3.6402 0.2445 -5.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 1.0393 -4.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 2.2982 -4.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 0.4035 -3.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 1.0257 -2.1565 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0663 0.7725 -2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 0.8758 -0.8099 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4352 2.2898 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 0.2543 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 0.2884 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 0.5737 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 1.1484 2.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 0.1917 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 0.0312 -0.1707 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3928 -1.3802 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 0.6761 -0.7712 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1657 -0.0024 -0.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3819 -1.2967 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 -0.0192 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9585 -0.7197 0.8823 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4390 -0.7655 2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5316 -0.0684 2.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3199 0.1305 3.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8525 0.4892 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8369 1.2214 0.8364 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 0.0875 0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 0.0650 1.3442 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3535 -1.1524 2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 1.1817 2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 1.2542 2.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1611 0.2936 1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3075 0.1179 2.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7475 -0.5048 0.6135 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6627 -0.0734 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9364 -1.9753 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 -0.1240 0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7651 -1.0856 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 -0.3480 -1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -0.1938 -4.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 0.9102 -5.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 -0.5825 -5.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 2.1402 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 1.5830 -2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 -0.1657 -2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 2.9872 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 2.6489 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 2.4688 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 0.9481 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -0.8303 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -1.5631 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -1.6291 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 -2.1209 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 1.6604 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 0.7278 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -1.5506 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -2.1297 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 -1.4265 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 -0.6021 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 1.0093 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 -1.7337 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 -1.3145 3.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6319 0.2582 4.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 -0.7595 3.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9459 1.0426 3.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 -0.8703 3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 -1.2970 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9051 -2.0284 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 1.9224 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6284 2.0803 2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4107 -0.7322 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7236 -0.2515 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4661 0.9799 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4706 -2.1604 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0124 -2.5684 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6274 -2.4268 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4459 0.8886 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4925 -1.4112 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 -1.9475 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.0402 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1184 0.4692 -2.0750 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 1 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 10 27 1 0 27 28 1 1 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 6 33 35 1 0 33 36 1 0 36 37 1 0 37 38 1 0 16 5 1 0 26 20 1 0 36 27 1 0 14 7 1 0 38 9 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 8 45 1 0 8 46 1 0 8 47 1 0 13 48 1 0 13 49 1 0 15 50 1 0 15 51 1 0 15 52 1 0 16 53 1 1 17 54 1 6 18 55 1 0 18 56 1 0 18 57 1 0 19 58 1 0 19 59 1 0 20 60 1 6 21 61 1 0 23 62 1 0 23 63 1 0 23 64 1 0 28 65 1 0 28 66 1 0 28 67 1 0 29 68 1 0 30 69 1 0 34 70 1 0 34 71 1 0 34 72 1 0 35 73 1 0 35 74 1 0 35 75 1 0 36 76 1 6 37 77 1 0 37 78 1 0 38 79 1 0 38 80 1 0 M END PDB for NP0017746 (Lepiotaprocerin L)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 3.640 0.245 -5.154 0.00 0.00 C+0 HETATM 2 C UNK 0 2.883 1.039 -4.140 0.00 0.00 C+0 HETATM 3 O UNK 0 2.862 2.298 -4.155 0.00 0.00 O+0 HETATM 4 O UNK 0 2.178 0.404 -3.149 0.00 0.00 O+0 HETATM 5 C UNK 0 1.441 1.026 -2.156 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.066 0.773 -2.259 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.458 0.876 -0.810 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.435 2.290 -0.336 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.746 0.254 -0.493 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.057 0.288 0.818 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.911 0.574 1.692 0.00 0.00 C+0 HETATM 12 O UNK 0 -1.106 1.148 2.783 0.00 0.00 O+0 HETATM 13 C UNK 0 0.494 0.192 1.307 0.00 0.00 C+0 HETATM 14 C UNK 0 0.659 0.031 -0.171 0.00 0.00 C+0 HETATM 15 C UNK 0 0.393 -1.380 -0.549 0.00 0.00 C+0 HETATM 16 C UNK 0 1.854 0.676 -0.771 0.00 0.00 C+0 HETATM 17 C UNK 0 3.166 -0.002 -0.624 0.00 0.00 C+0 HETATM 18 C UNK 0 3.382 -1.297 -1.266 0.00 0.00 C+0 HETATM 19 C UNK 0 3.594 -0.019 0.821 0.00 0.00 C+0 HETATM 20 C UNK 0 4.958 -0.720 0.882 0.00 0.00 C+0 HETATM 21 C UNK 0 5.439 -0.766 2.273 0.00 0.00 C+0 HETATM 22 C UNK 0 6.532 -0.068 2.406 0.00 0.00 C+0 HETATM 23 C UNK 0 7.320 0.131 3.652 0.00 0.00 C+0 HETATM 24 C UNK 0 6.853 0.489 1.111 0.00 0.00 C+0 HETATM 25 O UNK 0 7.837 1.221 0.836 0.00 0.00 O+0 HETATM 26 O UNK 0 5.903 0.088 0.224 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.404 0.065 1.344 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.353 -1.152 2.243 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.929 1.182 2.167 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.239 1.254 2.352 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.161 0.294 1.785 0.00 0.00 C+0 HETATM 32 O UNK 0 -7.308 0.118 2.261 0.00 0.00 O+0 HETATM 33 C UNK 0 -5.747 -0.505 0.614 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.663 -0.073 -0.541 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.936 -1.975 0.789 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.345 -0.124 0.189 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.765 -1.086 -0.795 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.622 -0.348 -1.502 0.00 0.00 C+0 HETATM 39 H UNK 0 4.532 -0.194 -4.664 0.00 0.00 H+0 HETATM 40 H UNK 0 4.025 0.910 -5.954 0.00 0.00 H+0 HETATM 41 H UNK 0 3.047 -0.583 -5.571 0.00 0.00 H+0 HETATM 42 H UNK 0 1.552 2.140 -2.348 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.577 1.583 -2.820 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.317 -0.166 -2.745 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.058 2.987 -1.139 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.459 2.649 -0.027 0.00 0.00 H+0 HETATM 47 H UNK 0 0.219 2.469 0.540 0.00 0.00 H+0 HETATM 48 H UNK 0 1.144 0.948 1.752 0.00 0.00 H+0 HETATM 49 H UNK 0 0.612 -0.830 1.777 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.708 -1.563 -0.352 0.00 0.00 H+0 HETATM 51 H UNK 0 0.528 -1.629 -1.614 0.00 0.00 H+0 HETATM 52 H UNK 0 0.887 -2.121 0.136 0.00 0.00 H+0 HETATM 53 H UNK 0 1.968 1.660 -0.215 0.00 0.00 H+0 HETATM 54 H UNK 0 3.902 0.728 -1.103 0.00 0.00 H+0 HETATM 55 H UNK 0 2.852 -1.551 -2.176 0.00 0.00 H+0 HETATM 56 H UNK 0 3.186 -2.130 -0.525 0.00 0.00 H+0 HETATM 57 H UNK 0 4.475 -1.427 -1.525 0.00 0.00 H+0 HETATM 58 H UNK 0 2.950 -0.602 1.484 0.00 0.00 H+0 HETATM 59 H UNK 0 3.790 1.009 1.206 0.00 0.00 H+0 HETATM 60 H UNK 0 4.901 -1.734 0.426 0.00 0.00 H+0 HETATM 61 H UNK 0 4.933 -1.315 3.069 0.00 0.00 H+0 HETATM 62 H UNK 0 6.632 0.258 4.509 0.00 0.00 H+0 HETATM 63 H UNK 0 7.941 -0.760 3.859 0.00 0.00 H+0 HETATM 64 H UNK 0 7.946 1.043 3.555 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.675 -0.870 3.094 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.344 -1.297 2.683 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.905 -2.028 1.773 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.303 1.922 2.613 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.628 2.080 2.961 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.411 -0.732 -1.392 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.724 -0.252 -0.270 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.466 0.980 -0.823 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.471 -2.160 1.763 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.012 -2.568 0.761 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.627 -2.427 0.018 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.446 0.889 -0.301 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.492 -1.411 -1.544 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.273 -1.948 -0.281 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.144 -1.040 -2.195 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.118 0.469 -2.075 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 16 42 CONECT 6 5 7 43 44 CONECT 7 6 8 9 14 CONECT 8 7 45 46 47 CONECT 9 7 10 38 CONECT 10 9 11 27 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 48 49 CONECT 14 13 15 16 7 CONECT 15 14 50 51 52 CONECT 16 14 17 5 53 CONECT 17 16 18 19 54 CONECT 18 17 55 56 57 CONECT 19 17 20 58 59 CONECT 20 19 21 26 60 CONECT 21 20 22 61 CONECT 22 21 23 24 CONECT 23 22 62 63 64 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 20 CONECT 27 10 28 29 36 CONECT 28 27 65 66 67 CONECT 29 27 30 68 CONECT 30 29 31 69 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 36 CONECT 34 33 70 71 72 CONECT 35 33 73 74 75 CONECT 36 33 37 27 76 CONECT 37 36 38 77 78 CONECT 38 37 9 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 13 CONECT 49 13 CONECT 50 15 CONECT 51 15 CONECT 52 15 CONECT 53 16 CONECT 54 17 CONECT 55 18 CONECT 56 18 CONECT 57 18 CONECT 58 19 CONECT 59 19 CONECT 60 20 CONECT 61 21 CONECT 62 23 CONECT 63 23 CONECT 64 23 CONECT 65 28 CONECT 66 28 CONECT 67 28 CONECT 68 29 CONECT 69 30 CONECT 70 34 CONECT 71 34 CONECT 72 34 CONECT 73 35 CONECT 74 35 CONECT 75 35 CONECT 76 36 CONECT 77 37 CONECT 78 37 CONECT 79 38 CONECT 80 38 MASTER 0 0 0 0 0 0 0 0 80 0 168 0 END SMILES for NP0017746 (Lepiotaprocerin L)[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=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@]1(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0017746 (Lepiotaprocerin L)InChI=1S/C32H42O6/c1-17(13-20-14-18(2)28(36)38-20)26-23(37-19(3)33)16-31(7)21-9-10-24-29(4,5)25(35)11-12-30(24,6)27(21)22(34)15-32(26,31)8/h11-12,14,17,20,23-24,26H,9-10,13,15-16H2,1-8H3/t17-,20-,23+,24+,26+,30+,31+,32-/m1/s1 3D Structure for NP0017746 (Lepiotaprocerin L) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H42O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 522.6820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 522.29814 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,7R,11R,13S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-1-[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),3-dien-13-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,7R,11R,13S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),3-dien-13-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=C(C(=O)C[C@]12C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC3)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H42O6/c1-17(13-20-14-18(2)28(36)38-20)26-23(37-19(3)33)16-31(7)21-9-10-24-29(4,5)25(35)11-12-30(24,6)27(21)22(34)15-32(26,31)8/h11-12,14,17,20,23-24,26H,9-10,13,15-16H2,1-8H3/t17-,20-,23+,24+,26+,30+,31+,32-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FCOHRICIHWBLBL-ZBJJNELHSA-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 | NPA027975 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 146684197 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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