Showing NP-Card for Hexagonin C (NP0014898)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:56:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:18:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014898 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Hexagonin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Hexagonin C is found in Hexagonia apiaria. Based on a literature review very few articles have been published on (2'R,4'R,8'R,9'R,10'R,14'S,17'R)-2',3,4,8',10',14',18',18'-octamethyl-5-oxo-5H-5'-oxaspiro[furan-2,6'-pentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicosan]-1'(13')-en-17'-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014898 (Hexagonin C)Mrv1652307042107083D 86 91 0 0 0 0 999 V2000 9.1824 0.2042 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 -0.1995 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0469 -1.0538 -0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 0.2915 0.4682 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5056 -0.0920 -0.2078 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8926 1.0407 -0.9702 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5016 1.4001 -0.5283 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6814 0.1322 -0.5647 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7602 -0.3694 -2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 0.5262 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 -0.1611 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 -1.3772 1.1875 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3729 -1.0610 1.6413 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1825 -0.9158 0.3452 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6170 -0.7695 0.7642 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7528 -0.1855 2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 -2.2049 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 0.3263 0.6969 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9693 1.4776 1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 -0.7227 1.1382 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0769 -0.5578 0.3096 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2671 -0.4530 0.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2719 -0.5472 0.0274 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1801 0.3241 -1.1545 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8329 0.9114 -1.4544 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0607 2.4043 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8493 0.8082 -0.3652 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4257 0.6509 -0.7010 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1276 -0.5445 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 1.8184 -1.2165 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7779 1.7030 -1.1249 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3555 -1.9225 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5268 -2.4898 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9330 -3.6834 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2589 -1.4535 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6015 -1.6254 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5636 -0.3481 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9176 0.9708 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7971 0.7888 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7203 -0.6132 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9155 0.9400 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8434 -0.8462 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8078 0.8200 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5360 1.9691 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0868 2.0780 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 1.9542 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 -1.0011 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -1.0667 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 0.4477 -2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -1.5615 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 -2.2740 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 -0.1396 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 -1.9523 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 -1.9103 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 0.7290 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.9221 2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8497 -0.0823 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7201 -2.6273 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2475 -2.2213 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 -2.8547 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 1.6536 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 2.4274 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6624 1.2656 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 -0.6801 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 -1.7181 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 -1.3712 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9894 1.1052 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4799 -0.2791 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3992 0.5118 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4749 2.8236 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7874 2.5393 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 2.9226 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9559 1.5654 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 -0.9487 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 -0.2696 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 -1.3941 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9691 1.9364 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 2.8013 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 1.6484 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 2.6075 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8239 -2.6934 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3478 -1.2012 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5982 -1.0657 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0337 1.4197 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7328 0.8440 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2780 1.6427 0.5813 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 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 15 5 1 0 0 0 0 28 18 1 0 0 0 0 14 8 1 0 0 0 0 27 21 1 0 0 0 0 31 10 1 0 0 0 0 37 23 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 7 45 1 0 0 0 0 7 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 6 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 6 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 6 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 1 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 M END 3D MOL for NP0014898 (Hexagonin C)RDKit 3D 86 91 0 0 0 0 0 0 0 0999 V2000 9.1824 0.2042 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 -0.1995 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0469 -1.0538 -0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 0.2915 0.4682 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5056 -0.0920 -0.2078 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8926 1.0407 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5016 1.4001 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 0.1322 -0.5647 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7602 -0.3694 -2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 0.5262 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 -0.1611 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 -1.3772 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 -1.0610 1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 -0.9158 0.3452 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6170 -0.7695 0.7642 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7528 -0.1855 2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 -2.2049 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 0.3263 0.6969 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9693 1.4776 1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 -0.7227 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 -0.5578 0.3096 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2671 -0.4530 0.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2719 -0.5472 0.0274 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1801 0.3241 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8329 0.9114 -1.4544 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0607 2.4043 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8493 0.8082 -0.3652 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4257 0.6509 -0.7010 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1276 -0.5445 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 1.8184 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 1.7030 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3555 -1.9225 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5268 -2.4898 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9330 -3.6834 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2589 -1.4535 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6015 -1.6254 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5636 -0.3481 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9176 0.9708 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7971 0.7888 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7203 -0.6132 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9155 0.9400 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8434 -0.8462 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8078 0.8200 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5360 1.9691 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0868 2.0780 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 1.9542 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 -1.0011 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -1.0667 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 0.4477 -2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -1.5615 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 -2.2740 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 -0.1396 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 -1.9523 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 -1.9103 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 0.7290 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.9221 2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8497 -0.0823 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7201 -2.6273 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2475 -2.2213 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 -2.8547 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 1.6536 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 2.4274 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6624 1.2656 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 -0.6801 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 -1.7181 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 -1.3712 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9894 1.1052 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4799 -0.2791 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3992 0.5118 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4749 2.8236 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7874 2.5393 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 2.9226 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9559 1.5654 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 -0.9487 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 -0.2696 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 -1.3941 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9691 1.9364 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 2.8013 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 1.6484 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 2.6075 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8239 -2.6934 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3478 -1.2012 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5982 -1.0657 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0337 1.4197 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7328 0.8440 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2780 1.6427 0.5813 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 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 11 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 23 22 1 1 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 6 28 30 1 0 30 31 1 0 23 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 35 37 2 0 37 38 1 0 15 5 1 0 28 18 1 0 14 8 1 0 27 21 1 0 31 10 1 0 37 23 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 7 45 1 0 7 46 1 0 9 47 1 0 9 48 1 0 9 49 1 0 12 50 1 0 12 51 1 0 13 52 1 0 13 53 1 0 14 54 1 6 16 55 1 0 16 56 1 0 16 57 1 0 17 58 1 0 17 59 1 0 17 60 1 0 19 61 1 0 19 62 1 0 19 63 1 0 20 64 1 0 20 65 1 0 21 66 1 6 24 67 1 0 24 68 1 0 25 69 1 6 26 70 1 0 26 71 1 0 26 72 1 0 27 73 1 1 29 74 1 0 29 75 1 0 29 76 1 0 30 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 36 81 1 0 36 82 1 0 36 83 1 0 38 84 1 0 38 85 1 0 38 86 1 0 M END 3D SDF for NP0014898 (Hexagonin C)Mrv1652307042107083D 86 91 0 0 0 0 999 V2000 9.1824 0.2042 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 -0.1995 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0469 -1.0538 -0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 0.2915 0.4682 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5056 -0.0920 -0.2078 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8926 1.0407 -0.9702 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5016 1.4001 -0.5283 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6814 0.1322 -0.5647 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7602 -0.3694 -2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 0.5262 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 -0.1611 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 -1.3772 1.1875 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3729 -1.0610 1.6413 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1825 -0.9158 0.3452 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6170 -0.7695 0.7642 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7528 -0.1855 2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 -2.2049 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 0.3263 0.6969 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9693 1.4776 1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 -0.7227 1.1382 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0769 -0.5578 0.3096 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2671 -0.4530 0.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2719 -0.5472 0.0274 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1801 0.3241 -1.1545 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8329 0.9114 -1.4544 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0607 2.4043 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8493 0.8082 -0.3652 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4257 0.6509 -0.7010 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1276 -0.5445 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 1.8184 -1.2165 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7779 1.7030 -1.1249 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3555 -1.9225 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5268 -2.4898 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9330 -3.6834 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2589 -1.4535 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6015 -1.6254 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5636 -0.3481 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9176 0.9708 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7971 0.7888 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7203 -0.6132 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9155 0.9400 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8434 -0.8462 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8078 0.8200 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5360 1.9691 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0868 2.0780 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 1.9542 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 -1.0011 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -1.0667 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 0.4477 -2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -1.5615 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 -2.2740 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 -0.1396 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 -1.9523 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 -1.9103 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 0.7290 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.9221 2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8497 -0.0823 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7201 -2.6273 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2475 -2.2213 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 -2.8547 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 1.6536 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 2.4274 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6624 1.2656 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 -0.6801 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 -1.7181 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 -1.3712 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9894 1.1052 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4799 -0.2791 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3992 0.5118 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4749 2.8236 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7874 2.5393 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 2.9226 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9559 1.5654 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 -0.9487 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 -0.2696 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 -1.3941 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9691 1.9364 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 2.8013 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 1.6484 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 2.6075 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8239 -2.6934 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3478 -1.2012 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5982 -1.0657 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0337 1.4197 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7328 0.8440 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2780 1.6427 0.5813 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 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 15 5 1 0 0 0 0 28 18 1 0 0 0 0 14 8 1 0 0 0 0 27 21 1 0 0 0 0 31 10 1 0 0 0 0 37 23 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 7 45 1 0 0 0 0 7 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 6 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 6 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 6 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 1 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 M END > <DATABASE_ID> NP0014898 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])([H])C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]4(OC(=O)C(=C4C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C33H48O5/c1-18-16-33(20(3)19(2)28(35)38-33)37-24-17-32(9)23-10-11-25-29(5,6)26(36-21(4)34)13-14-30(25,7)22(23)12-15-31(32,8)27(18)24/h18,24-27H,10-17H2,1-9H3/t18-,24-,25-,26-,27+,30-,31-,32+,33+/m1/s1 > <INCHI_KEY> PBVCPPSYMGHWMG-KFKYFVHQSA-N > <FORMULA> C33H48O5 > <MOLECULAR_WEIGHT> 524.742 > <EXACT_MASS> 524.350174646 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 86 > <JCHEM_AVERAGE_POLARIZABILITY> 62.48725465088239 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,2'R,4'R,8'R,9'R,10'R,14'S,17'R,19'S)-2',3,4,8',10',14',18',18'-octamethyl-5-oxo-5H-5'-oxaspiro[furan-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosan]-1'(13')-en-17'-yl acetate > <ALOGPS_LOGP> 6.00 > <JCHEM_LOGP> 6.684398460666667 > <ALOGPS_LOGS> -5.81 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -4.38694842262817 > <JCHEM_POLAR_SURFACE_AREA> 61.830000000000005 > <JCHEM_REFRACTIVITY> 147.3788 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.20e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,2'R,4'R,8'R,9'R,10'R,14'S,17'R,19'S)-2',3,4,8',10',14',18',18'-octamethyl-5-oxo-5'-oxaspiro[furan-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosan]-1'(13')-en-17'-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014898 (Hexagonin C)RDKit 3D 86 91 0 0 0 0 0 0 0 0999 V2000 9.1824 0.2042 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 -0.1995 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0469 -1.0538 -0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 0.2915 0.4682 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5056 -0.0920 -0.2078 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8926 1.0407 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5016 1.4001 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 0.1322 -0.5647 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7602 -0.3694 -2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 0.5262 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 -0.1611 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 -1.3772 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 -1.0610 1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 -0.9158 0.3452 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6170 -0.7695 0.7642 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7528 -0.1855 2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 -2.2049 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 0.3263 0.6969 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9693 1.4776 1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 -0.7227 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 -0.5578 0.3096 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2671 -0.4530 0.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2719 -0.5472 0.0274 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1801 0.3241 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8329 0.9114 -1.4544 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0607 2.4043 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8493 0.8082 -0.3652 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4257 0.6509 -0.7010 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1276 -0.5445 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 1.8184 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 1.7030 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3555 -1.9225 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5268 -2.4898 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9330 -3.6834 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2589 -1.4535 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6015 -1.6254 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5636 -0.3481 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9176 0.9708 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7971 0.7888 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7203 -0.6132 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9155 0.9400 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8434 -0.8462 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8078 0.8200 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5360 1.9691 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0868 2.0780 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 1.9542 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 -1.0011 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -1.0667 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 0.4477 -2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -1.5615 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 -2.2740 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 -0.1396 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 -1.9523 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 -1.9103 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 0.7290 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.9221 2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8497 -0.0823 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7201 -2.6273 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2475 -2.2213 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 -2.8547 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 1.6536 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 2.4274 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6624 1.2656 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 -0.6801 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 -1.7181 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 -1.3712 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9894 1.1052 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4799 -0.2791 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3992 0.5118 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4749 2.8236 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7874 2.5393 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 2.9226 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9559 1.5654 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 -0.9487 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 -0.2696 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 -1.3941 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9691 1.9364 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 2.8013 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 1.6484 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 2.6075 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8239 -2.6934 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3478 -1.2012 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5982 -1.0657 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0337 1.4197 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7328 0.8440 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2780 1.6427 0.5813 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 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 11 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 23 22 1 1 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 6 28 30 1 0 30 31 1 0 23 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 35 37 2 0 37 38 1 0 15 5 1 0 28 18 1 0 14 8 1 0 27 21 1 0 31 10 1 0 37 23 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 7 45 1 0 7 46 1 0 9 47 1 0 9 48 1 0 9 49 1 0 12 50 1 0 12 51 1 0 13 52 1 0 13 53 1 0 14 54 1 6 16 55 1 0 16 56 1 0 16 57 1 0 17 58 1 0 17 59 1 0 17 60 1 0 19 61 1 0 19 62 1 0 19 63 1 0 20 64 1 0 20 65 1 0 21 66 1 6 24 67 1 0 24 68 1 0 25 69 1 6 26 70 1 0 26 71 1 0 26 72 1 0 27 73 1 1 29 74 1 0 29 75 1 0 29 76 1 0 30 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 36 81 1 0 36 82 1 0 36 83 1 0 38 84 1 0 38 85 1 0 38 86 1 0 M END PDB for NP0014898 (Hexagonin C)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 9.182 0.204 0.903 0.00 0.00 C+0 HETATM 2 C UNK 0 7.945 -0.200 0.196 0.00 0.00 C+0 HETATM 3 O UNK 0 8.047 -1.054 -0.718 0.00 0.00 O+0 HETATM 4 O UNK 0 6.701 0.292 0.468 0.00 0.00 O+0 HETATM 5 C UNK 0 5.506 -0.092 -0.208 0.00 0.00 C+0 HETATM 6 C UNK 0 4.893 1.041 -0.970 0.00 0.00 C+0 HETATM 7 C UNK 0 3.502 1.400 -0.528 0.00 0.00 C+0 HETATM 8 C UNK 0 2.681 0.132 -0.565 0.00 0.00 C+0 HETATM 9 C UNK 0 2.760 -0.369 -2.015 0.00 0.00 C+0 HETATM 10 C UNK 0 1.257 0.526 -0.357 0.00 0.00 C+0 HETATM 11 C UNK 0 0.486 -0.161 0.480 0.00 0.00 C+0 HETATM 12 C UNK 0 0.941 -1.377 1.188 0.00 0.00 C+0 HETATM 13 C UNK 0 2.373 -1.061 1.641 0.00 0.00 C+0 HETATM 14 C UNK 0 3.183 -0.916 0.345 0.00 0.00 C+0 HETATM 15 C UNK 0 4.617 -0.770 0.764 0.00 0.00 C+0 HETATM 16 C UNK 0 4.753 -0.186 2.172 0.00 0.00 C+0 HETATM 17 C UNK 0 5.152 -2.205 0.940 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.873 0.326 0.697 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.969 1.478 1.637 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.863 -0.723 1.138 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.077 -0.558 0.310 0.00 0.00 C+0 HETATM 22 O UNK 0 -4.267 -0.453 0.961 0.00 0.00 O+0 HETATM 23 C UNK 0 -5.272 -0.547 0.027 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.180 0.324 -1.155 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.833 0.911 -1.454 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.061 2.404 -1.742 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.849 0.808 -0.365 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.426 0.651 -0.701 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.128 -0.545 -1.572 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.700 1.818 -1.216 0.00 0.00 C+0 HETATM 31 C UNK 0 0.778 1.703 -1.125 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.356 -1.923 -0.352 0.00 0.00 O+0 HETATM 33 C UNK 0 -6.527 -2.490 0.096 0.00 0.00 C+0 HETATM 34 O UNK 0 -6.933 -3.683 -0.056 0.00 0.00 O+0 HETATM 35 C UNK 0 -7.259 -1.454 0.805 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.601 -1.625 1.466 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.564 -0.348 0.776 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.918 0.971 1.370 0.00 0.00 C+0 HETATM 39 H UNK 0 9.797 0.789 0.185 0.00 0.00 H+0 HETATM 40 H UNK 0 9.720 -0.613 1.381 0.00 0.00 H+0 HETATM 41 H UNK 0 8.915 0.940 1.715 0.00 0.00 H+0 HETATM 42 H UNK 0 5.843 -0.846 -0.960 0.00 0.00 H+0 HETATM 43 H UNK 0 4.808 0.820 -2.068 0.00 0.00 H+0 HETATM 44 H UNK 0 5.536 1.969 -0.941 0.00 0.00 H+0 HETATM 45 H UNK 0 3.087 2.078 -1.332 0.00 0.00 H+0 HETATM 46 H UNK 0 3.440 1.954 0.399 0.00 0.00 H+0 HETATM 47 H UNK 0 1.861 -1.001 -2.167 0.00 0.00 H+0 HETATM 48 H UNK 0 3.632 -1.067 -2.127 0.00 0.00 H+0 HETATM 49 H UNK 0 2.790 0.448 -2.735 0.00 0.00 H+0 HETATM 50 H UNK 0 0.379 -1.562 2.124 0.00 0.00 H+0 HETATM 51 H UNK 0 0.915 -2.274 0.552 0.00 0.00 H+0 HETATM 52 H UNK 0 2.352 -0.140 2.224 0.00 0.00 H+0 HETATM 53 H UNK 0 2.721 -1.952 2.172 0.00 0.00 H+0 HETATM 54 H UNK 0 3.033 -1.910 -0.174 0.00 0.00 H+0 HETATM 55 H UNK 0 4.193 0.729 2.318 0.00 0.00 H+0 HETATM 56 H UNK 0 4.404 -0.922 2.934 0.00 0.00 H+0 HETATM 57 H UNK 0 5.850 -0.082 2.346 0.00 0.00 H+0 HETATM 58 H UNK 0 4.720 -2.627 1.886 0.00 0.00 H+0 HETATM 59 H UNK 0 6.247 -2.221 1.002 0.00 0.00 H+0 HETATM 60 H UNK 0 4.757 -2.855 0.131 0.00 0.00 H+0 HETATM 61 H UNK 0 0.030 1.654 2.134 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.279 2.427 1.215 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.662 1.266 2.503 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.032 -0.680 2.234 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.372 -1.718 0.940 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.130 -1.371 -0.440 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.989 1.105 -1.079 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.480 -0.279 -2.061 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.399 0.512 -2.405 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.475 2.824 -0.787 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.787 2.539 -2.557 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.135 2.923 -1.988 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.956 1.565 0.437 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.014 -0.949 -2.091 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.410 -0.270 -2.400 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.685 -1.394 -1.006 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.969 1.936 -2.309 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.020 2.801 -0.770 0.00 0.00 H+0 HETATM 79 H UNK 0 1.256 1.648 -2.133 0.00 0.00 H+0 HETATM 80 H UNK 0 1.223 2.607 -0.645 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.824 -2.693 1.567 0.00 0.00 H+0 HETATM 82 H UNK 0 -9.348 -1.201 0.753 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.598 -1.066 2.401 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.034 1.420 1.907 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.733 0.844 2.119 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.278 1.643 0.581 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 45 46 CONECT 8 7 9 10 14 CONECT 9 8 47 48 49 CONECT 10 8 11 31 CONECT 11 10 12 18 CONECT 12 11 13 50 51 CONECT 13 12 14 52 53 CONECT 14 13 15 8 54 CONECT 15 14 16 17 5 CONECT 16 15 55 56 57 CONECT 17 15 58 59 60 CONECT 18 11 19 20 28 CONECT 19 18 61 62 63 CONECT 20 18 21 64 65 CONECT 21 20 22 27 66 CONECT 22 21 23 CONECT 23 22 24 32 37 CONECT 24 23 25 67 68 CONECT 25 24 26 27 69 CONECT 26 25 70 71 72 CONECT 27 25 28 21 73 CONECT 28 27 29 30 18 CONECT 29 28 74 75 76 CONECT 30 28 31 77 78 CONECT 31 30 10 79 80 CONECT 32 23 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 37 CONECT 36 35 81 82 83 CONECT 37 35 38 23 CONECT 38 37 84 85 86 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 5 CONECT 43 6 CONECT 44 6 CONECT 45 7 CONECT 46 7 CONECT 47 9 CONECT 48 9 CONECT 49 9 CONECT 50 12 CONECT 51 12 CONECT 52 13 CONECT 53 13 CONECT 54 14 CONECT 55 16 CONECT 56 16 CONECT 57 16 CONECT 58 17 CONECT 59 17 CONECT 60 17 CONECT 61 19 CONECT 62 19 CONECT 63 19 CONECT 64 20 CONECT 65 20 CONECT 66 21 CONECT 67 24 CONECT 68 24 CONECT 69 25 CONECT 70 26 CONECT 71 26 CONECT 72 26 CONECT 73 27 CONECT 74 29 CONECT 75 29 CONECT 76 29 CONECT 77 30 CONECT 78 30 CONECT 79 31 CONECT 80 31 CONECT 81 36 CONECT 82 36 CONECT 83 36 CONECT 84 38 CONECT 85 38 CONECT 86 38 MASTER 0 0 0 0 0 0 0 0 86 0 182 0 END SMILES for NP0014898 (Hexagonin C)[H]C([H])([H])C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]4(OC(=O)C(=C4C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0014898 (Hexagonin C)InChI=1S/C33H48O5/c1-18-16-33(20(3)19(2)28(35)38-33)37-24-17-32(9)23-10-11-25-29(5,6)26(36-21(4)34)13-14-30(25,7)22(23)12-15-31(32,8)27(18)24/h18,24-27H,10-17H2,1-9H3/t18-,24-,25-,26-,27+,30-,31-,32+,33+/m1/s1 3D Structure for NP0014898 (Hexagonin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C33H48O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 524.7420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 524.35017 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,2'R,4'R,8'R,9'R,10'R,14'S,17'R,19'S)-2',3,4,8',10',14',18',18'-octamethyl-5-oxo-5H-5'-oxaspiro[furan-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosan]-1'(13')-en-17'-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,2'R,4'R,8'R,9'R,10'R,14'S,17'R,19'S)-2',3,4,8',10',14',18',18'-octamethyl-5-oxo-5'-oxaspiro[furan-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosan]-1'(13')-en-17'-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H]1CC2(OC(=O)C(C)=C2C)O[C@@H]2C[C@@]3(C)C4=C(CC[C@]3(C)[C@@H]12)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)C1CC4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C33H48O5/c1-18-16-33(20(3)19(2)28(35)38-33)37-24-17-32(9)23-10-11-25-29(5,6)26(36-21(4)34)13-14-30(25,7)22(23)12-15-31(32,8)27(18)24/h18,24-27H,10-17H2,1-9H3/t18-,24-,25?,26-,27+,30-,31-,32+,33?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PBVCPPSYMGHWMG-KFKYFVHQSA-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 | NPA006017 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78440930 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139584767 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |