Showing NP-Card for Pyripyropene D (NP0022764)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:56:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:39:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022764 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pyripyropene D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pyripyropene D is found in Aspergillus fumigatus and Aspergillus fumigatus FO-1289. Based on a literature review very few articles have been published on 6-(acetyloxy)-8-[(acetyloxy)methyl]-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-9-yl propanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022764 (Pyripyropene D)Mrv1652307042108113D 82 86 0 0 0 0 999 V2000 -4.5635 1.5657 6.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4602 0.9615 5.2980 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6533 1.4160 3.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 2.1091 3.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 1.1079 2.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 1.5389 1.5125 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8590 2.4822 1.2102 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8340 2.1437 0.2527 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0899 1.0768 -0.7949 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7893 1.8070 -1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 -0.0137 -0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9115 -0.7997 0.7108 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1461 -1.5264 -0.0716 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2897 -1.5937 0.7525 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -2.8180 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -2.9425 1.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -3.9072 0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 -0.8393 -1.3920 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1926 -1.5636 -2.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -1.1020 -1.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 -0.1216 -2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 -0.2372 -2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9398 0.7201 -2.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 0.5914 -2.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1942 1.5877 -2.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5690 1.4988 -2.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2013 0.3891 -2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3906 -0.5569 -1.8842 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 -0.4792 -1.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3737 1.8224 -2.9929 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 2.0036 -3.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 3.0788 -3.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 1.0652 -2.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 1.2591 -2.6147 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2585 0.7177 -3.7807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 0.6252 -1.3382 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0783 0.3606 0.6101 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2702 0.5042 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4663 -0.8190 1.5239 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6288 -1.9940 0.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -3.1932 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1133 -4.4002 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 -3.1929 2.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 0.9144 6.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3987 1.8992 5.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2118 2.5168 6.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 1.2116 5.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6385 -0.1476 5.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9209 2.0909 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 3.4688 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 2.7940 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 1.8246 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 3.0504 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 2.1299 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 1.2473 -2.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 2.7943 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 -0.7794 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 -0.0928 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 -1.5829 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 -2.5645 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -3.4635 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 -1.9428 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 -3.5665 2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 -1.9669 -3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -2.4871 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -1.0304 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 -1.1531 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 2.4619 -3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2149 2.2591 -3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2910 0.3055 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4807 -1.2887 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 2.3561 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 1.3488 -4.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 0.9988 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 -0.0807 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 1.5674 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0658 0.1388 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 -0.5280 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 -0.8613 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1953 -4.6461 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 -5.2978 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 -4.2310 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 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 0 0 0 0 15 17 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 23 30 1 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 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 6 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 37 6 1 0 0 0 0 36 9 1 0 0 0 0 36 18 1 0 0 0 0 33 21 2 0 0 0 0 29 24 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 6 49 1 1 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 57 1 6 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 13 60 1 6 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 22 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 29 71 1 0 0 0 0 34 72 1 1 0 0 0 35 73 1 0 0 0 0 36 74 1 1 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 M END 3D MOL for NP0022764 (Pyripyropene D)RDKit 3D 82 86 0 0 0 0 0 0 0 0999 V2000 -4.5635 1.5657 6.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4602 0.9615 5.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 1.4160 3.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 2.1091 3.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 1.1079 2.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 1.5389 1.5125 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8590 2.4822 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 2.1437 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 1.0768 -0.7949 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7893 1.8070 -1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 -0.0137 -0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9115 -0.7997 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1461 -1.5264 -0.0716 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2897 -1.5937 0.7525 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -2.8180 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -2.9425 1.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -3.9072 0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 -0.8393 -1.3920 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1926 -1.5636 -2.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -1.1020 -1.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 -0.1216 -2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 -0.2372 -2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9398 0.7201 -2.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 0.5914 -2.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1942 1.5877 -2.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5690 1.4988 -2.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2013 0.3891 -2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3906 -0.5569 -1.8842 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 -0.4792 -1.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3737 1.8224 -2.9929 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 2.0036 -3.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 3.0788 -3.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 1.0652 -2.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 1.2591 -2.6147 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2585 0.7177 -3.7807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 0.6252 -1.3382 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0783 0.3606 0.6101 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2702 0.5042 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4663 -0.8190 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6288 -1.9940 0.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -3.1932 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1133 -4.4002 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 -3.1929 2.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 0.9144 6.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3987 1.8992 5.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2118 2.5168 6.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 1.2116 5.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6385 -0.1476 5.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9209 2.0909 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 3.4688 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 2.7940 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 1.8246 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 3.0504 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 2.1299 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 1.2473 -2.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 2.7943 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 -0.7794 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 -0.0928 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 -1.5829 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 -2.5645 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -3.4635 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 -1.9428 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 -3.5665 2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 -1.9669 -3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -2.4871 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -1.0304 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 -1.1531 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 2.4619 -3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2149 2.2591 -3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2910 0.3055 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4807 -1.2887 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 2.3561 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 1.3488 -4.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 0.9988 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 -0.0807 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 1.5674 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0658 0.1388 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 -0.5280 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 -0.8613 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1953 -4.6461 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 -5.2978 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 -4.2310 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 13 18 1 0 18 19 1 6 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 23 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 11 37 1 0 37 38 1 6 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 37 6 1 0 36 9 1 0 36 18 1 0 33 21 2 0 29 24 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 6 49 1 1 7 50 1 0 7 51 1 0 8 52 1 0 8 53 1 0 10 54 1 0 10 55 1 0 10 56 1 0 11 57 1 6 12 58 1 0 12 59 1 0 13 60 1 6 16 61 1 0 16 62 1 0 16 63 1 0 19 64 1 0 19 65 1 0 19 66 1 0 22 67 1 0 25 68 1 0 26 69 1 0 27 70 1 0 29 71 1 0 34 72 1 1 35 73 1 0 36 74 1 1 38 75 1 0 38 76 1 0 38 77 1 0 39 78 1 0 39 79 1 0 42 80 1 0 42 81 1 0 42 82 1 0 M END 3D SDF for NP0022764 (Pyripyropene D)Mrv1652307042108113D 82 86 0 0 0 0 999 V2000 -4.5635 1.5657 6.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4602 0.9615 5.2980 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6533 1.4160 3.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 2.1091 3.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 1.1079 2.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 1.5389 1.5125 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8590 2.4822 1.2102 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8340 2.1437 0.2527 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0899 1.0768 -0.7949 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7893 1.8070 -1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 -0.0137 -0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9115 -0.7997 0.7108 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1461 -1.5264 -0.0716 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2897 -1.5937 0.7525 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -2.8180 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -2.9425 1.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -3.9072 0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 -0.8393 -1.3920 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1926 -1.5636 -2.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -1.1020 -1.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 -0.1216 -2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 -0.2372 -2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9398 0.7201 -2.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 0.5914 -2.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1942 1.5877 -2.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5690 1.4988 -2.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2013 0.3891 -2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3906 -0.5569 -1.8842 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 -0.4792 -1.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3737 1.8224 -2.9929 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 2.0036 -3.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 3.0788 -3.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 1.0652 -2.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 1.2591 -2.6147 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2585 0.7177 -3.7807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 0.6252 -1.3382 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0783 0.3606 0.6101 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2702 0.5042 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4663 -0.8190 1.5239 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6288 -1.9940 0.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -3.1932 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1133 -4.4002 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 -3.1929 2.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 0.9144 6.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3987 1.8992 5.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2118 2.5168 6.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 1.2116 5.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6385 -0.1476 5.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9209 2.0909 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 3.4688 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 2.7940 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 1.8246 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 3.0504 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 2.1299 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 1.2473 -2.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 2.7943 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 -0.7794 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 -0.0928 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 -1.5829 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 -2.5645 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -3.4635 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 -1.9428 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 -3.5665 2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 -1.9669 -3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -2.4871 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -1.0304 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 -1.1531 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 2.4619 -3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2149 2.2591 -3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2910 0.3055 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4807 -1.2887 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 2.3561 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 1.3488 -4.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 0.9988 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 -0.0807 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 1.5674 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0658 0.1388 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 -0.5280 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 -0.8613 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1953 -4.6461 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 -5.2978 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 -4.2310 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 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 0 0 0 0 15 17 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 23 30 1 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 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 6 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 37 6 1 0 0 0 0 36 9 1 0 0 0 0 36 18 1 0 0 0 0 33 21 2 0 0 0 0 29 24 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 6 49 1 1 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 57 1 6 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 13 60 1 6 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 22 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 29 71 1 0 0 0 0 34 72 1 1 0 0 0 35 73 1 0 0 0 0 36 74 1 1 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 M END > <DATABASE_ID> NP0022764 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C2=C(O[C@@]3(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]4([H])[C@@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]13[H])C([H])=C(OC2=O)C1=C([H])C([H])=C([H])N=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C32H39NO10/c1-7-25(36)42-23-10-11-30(4)22(31(23,5)16-39-17(2)34)14-24(40-18(3)35)32(6)28(30)27(37)26-21(43-32)13-20(41-29(26)38)19-9-8-12-33-15-19/h8-9,12-13,15,22-24,27-28,37H,7,10-11,14,16H2,1-6H3/t22-,23+,24+,27-,28+,30-,31-,32+/m1/s1 > <INCHI_KEY> ORMKQTVTTFTZHC-UHFFFAOYSA-N > <FORMULA> C32H39NO10 > <MOLECULAR_WEIGHT> 597.661 > <EXACT_MASS> 597.25739646 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 63.47143833263097 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5aR,6S,7aR,8S,9S,11aR,11bR,12S)-6-(acetyloxy)-8-[(acetyloxy)methyl]-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-9-yl propanoate > <ALOGPS_LOGP> 3.55 > <JCHEM_LOGP> 1.6068792529999998 > <ALOGPS_LOGS> -4.55 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.839017422883682 > <JCHEM_PKA_STRONGEST_BASIC> 4.206336732053717 > <JCHEM_POLAR_SURFACE_AREA> 147.55 > <JCHEM_REFRACTIVITY> 152.4887 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.67e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (5aR,6S,7aR,8S,9S,11aR,11bR,12S)-6-(acetyloxy)-8-[(acetyloxy)methyl]-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-9-yl propanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022764 (Pyripyropene D)RDKit 3D 82 86 0 0 0 0 0 0 0 0999 V2000 -4.5635 1.5657 6.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4602 0.9615 5.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 1.4160 3.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 2.1091 3.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 1.1079 2.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 1.5389 1.5125 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8590 2.4822 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 2.1437 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 1.0768 -0.7949 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7893 1.8070 -1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 -0.0137 -0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9115 -0.7997 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1461 -1.5264 -0.0716 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2897 -1.5937 0.7525 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -2.8180 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -2.9425 1.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -3.9072 0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 -0.8393 -1.3920 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1926 -1.5636 -2.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -1.1020 -1.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 -0.1216 -2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 -0.2372 -2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9398 0.7201 -2.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 0.5914 -2.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1942 1.5877 -2.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5690 1.4988 -2.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2013 0.3891 -2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3906 -0.5569 -1.8842 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 -0.4792 -1.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3737 1.8224 -2.9929 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 2.0036 -3.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 3.0788 -3.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 1.0652 -2.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 1.2591 -2.6147 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2585 0.7177 -3.7807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 0.6252 -1.3382 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0783 0.3606 0.6101 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2702 0.5042 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4663 -0.8190 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6288 -1.9940 0.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -3.1932 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1133 -4.4002 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 -3.1929 2.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 0.9144 6.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3987 1.8992 5.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2118 2.5168 6.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 1.2116 5.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6385 -0.1476 5.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9209 2.0909 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 3.4688 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 2.7940 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 1.8246 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 3.0504 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 2.1299 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 1.2473 -2.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 2.7943 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 -0.7794 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 -0.0928 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 -1.5829 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 -2.5645 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -3.4635 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 -1.9428 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 -3.5665 2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 -1.9669 -3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -2.4871 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -1.0304 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 -1.1531 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 2.4619 -3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2149 2.2591 -3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2910 0.3055 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4807 -1.2887 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 2.3561 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 1.3488 -4.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 0.9988 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 -0.0807 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 1.5674 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0658 0.1388 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 -0.5280 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 -0.8613 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1953 -4.6461 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 -5.2978 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 -4.2310 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 13 18 1 0 18 19 1 6 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 23 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 11 37 1 0 37 38 1 6 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 37 6 1 0 36 9 1 0 36 18 1 0 33 21 2 0 29 24 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 6 49 1 1 7 50 1 0 7 51 1 0 8 52 1 0 8 53 1 0 10 54 1 0 10 55 1 0 10 56 1 0 11 57 1 6 12 58 1 0 12 59 1 0 13 60 1 6 16 61 1 0 16 62 1 0 16 63 1 0 19 64 1 0 19 65 1 0 19 66 1 0 22 67 1 0 25 68 1 0 26 69 1 0 27 70 1 0 29 71 1 0 34 72 1 1 35 73 1 0 36 74 1 1 38 75 1 0 38 76 1 0 38 77 1 0 39 78 1 0 39 79 1 0 42 80 1 0 42 81 1 0 42 82 1 0 M END PDB for NP0022764 (Pyripyropene D)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 -4.564 1.566 6.131 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.460 0.962 5.298 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.653 1.416 3.892 0.00 0.00 C+0 HETATM 4 O UNK 0 -4.653 2.109 3.583 0.00 0.00 O+0 HETATM 5 O UNK 0 -2.764 1.108 2.880 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.943 1.539 1.513 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.859 2.482 1.210 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.834 2.144 0.253 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.090 1.077 -0.795 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.789 1.807 -1.928 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.876 -0.014 -0.172 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.912 -0.800 0.711 0.00 0.00 C+0 HETATM 13 C UNK 0 0.146 -1.526 -0.072 0.00 0.00 C+0 HETATM 14 O UNK 0 1.290 -1.594 0.753 0.00 0.00 O+0 HETATM 15 C UNK 0 1.842 -2.818 1.102 0.00 0.00 C+0 HETATM 16 C UNK 0 3.041 -2.942 1.972 0.00 0.00 C+0 HETATM 17 O UNK 0 1.333 -3.907 0.684 0.00 0.00 O+0 HETATM 18 C UNK 0 0.472 -0.839 -1.392 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.193 -1.564 -2.515 0.00 0.00 C+0 HETATM 20 O UNK 0 1.847 -1.102 -1.579 0.00 0.00 O+0 HETATM 21 C UNK 0 2.686 -0.122 -2.051 0.00 0.00 C+0 HETATM 22 C UNK 0 4.071 -0.237 -2.027 0.00 0.00 C+0 HETATM 23 C UNK 0 4.940 0.720 -2.492 0.00 0.00 C+0 HETATM 24 C UNK 0 6.391 0.591 -2.462 0.00 0.00 C+0 HETATM 25 C UNK 0 7.194 1.588 -2.982 0.00 0.00 C+0 HETATM 26 C UNK 0 8.569 1.499 -2.947 0.00 0.00 C+0 HETATM 27 C UNK 0 9.201 0.389 -2.379 0.00 0.00 C+0 HETATM 28 N UNK 0 8.391 -0.557 -1.884 0.00 0.00 N+0 HETATM 29 C UNK 0 7.045 -0.479 -1.914 0.00 0.00 C+0 HETATM 30 O UNK 0 4.374 1.822 -2.993 0.00 0.00 O+0 HETATM 31 C UNK 0 3.079 2.004 -3.049 0.00 0.00 C+0 HETATM 32 O UNK 0 2.581 3.079 -3.540 0.00 0.00 O+0 HETATM 33 C UNK 0 2.197 1.065 -2.592 0.00 0.00 C+0 HETATM 34 C UNK 0 0.687 1.259 -2.615 0.00 0.00 C+0 HETATM 35 O UNK 0 0.259 0.718 -3.781 0.00 0.00 O+0 HETATM 36 C UNK 0 0.243 0.625 -1.338 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.078 0.361 0.610 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.270 0.504 -0.323 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.466 -0.819 1.524 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.629 -1.994 0.800 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.960 -3.193 1.454 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.113 -4.400 0.611 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.107 -3.193 2.701 0.00 0.00 O+0 HETATM 44 H UNK 0 -4.917 0.914 6.946 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.399 1.899 5.486 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.212 2.517 6.641 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.453 1.212 5.634 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.639 -0.148 5.278 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.921 2.091 1.546 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.323 3.469 0.898 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.343 2.794 2.174 0.00 0.00 H+0 HETATM 52 H UNK 0 0.128 1.825 0.757 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.489 3.050 -0.332 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.812 2.130 -1.698 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.816 1.247 -2.859 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.238 2.794 -2.023 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.236 -0.779 -0.927 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.456 -0.093 1.425 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.416 -1.583 1.311 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.145 -2.564 -0.321 0.00 0.00 H+0 HETATM 61 H UNK 0 3.884 -3.463 1.484 0.00 0.00 H+0 HETATM 62 H UNK 0 3.360 -1.943 2.355 0.00 0.00 H+0 HETATM 63 H UNK 0 2.755 -3.567 2.865 0.00 0.00 H+0 HETATM 64 H UNK 0 0.500 -1.967 -3.291 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.663 -2.487 -2.083 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.037 -1.030 -2.983 0.00 0.00 H+0 HETATM 67 H UNK 0 4.505 -1.153 -1.610 0.00 0.00 H+0 HETATM 68 H UNK 0 6.702 2.462 -3.432 0.00 0.00 H+0 HETATM 69 H UNK 0 9.215 2.259 -3.347 0.00 0.00 H+0 HETATM 70 H UNK 0 10.291 0.306 -2.341 0.00 0.00 H+0 HETATM 71 H UNK 0 6.481 -1.289 -1.490 0.00 0.00 H+0 HETATM 72 H UNK 0 0.586 2.356 -2.668 0.00 0.00 H+0 HETATM 73 H UNK 0 0.298 1.349 -4.521 0.00 0.00 H+0 HETATM 74 H UNK 0 1.016 0.999 -0.586 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.158 -0.081 0.006 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.641 1.567 -0.295 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.066 0.139 -1.354 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.515 -0.528 1.861 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.891 -0.861 2.442 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.195 -4.646 0.589 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.602 -5.298 1.024 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.806 -4.231 -0.422 0.00 0.00 H+0 CONECT 1 2 44 45 46 CONECT 2 1 3 47 48 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 37 49 CONECT 7 6 8 50 51 CONECT 8 7 9 52 53 CONECT 9 8 10 11 36 CONECT 10 9 54 55 56 CONECT 11 9 12 37 57 CONECT 12 11 13 58 59 CONECT 13 12 14 18 60 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 61 62 63 CONECT 17 15 CONECT 18 13 19 20 36 CONECT 19 18 64 65 66 CONECT 20 18 21 CONECT 21 20 22 33 CONECT 22 21 23 67 CONECT 23 22 24 30 CONECT 24 23 25 29 CONECT 25 24 26 68 CONECT 26 25 27 69 CONECT 27 26 28 70 CONECT 28 27 29 CONECT 29 28 24 71 CONECT 30 23 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 21 CONECT 34 33 35 36 72 CONECT 35 34 73 CONECT 36 34 9 18 74 CONECT 37 11 38 39 6 CONECT 38 37 75 76 77 CONECT 39 37 40 78 79 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 80 81 82 CONECT 43 41 CONECT 44 1 CONECT 45 1 CONECT 46 1 CONECT 47 2 CONECT 48 2 CONECT 49 6 CONECT 50 7 CONECT 51 7 CONECT 52 8 CONECT 53 8 CONECT 54 10 CONECT 55 10 CONECT 56 10 CONECT 57 11 CONECT 58 12 CONECT 59 12 CONECT 60 13 CONECT 61 16 CONECT 62 16 CONECT 63 16 CONECT 64 19 CONECT 65 19 CONECT 66 19 CONECT 67 22 CONECT 68 25 CONECT 69 26 CONECT 70 27 CONECT 71 29 CONECT 72 34 CONECT 73 35 CONECT 74 36 CONECT 75 38 CONECT 76 38 CONECT 77 38 CONECT 78 39 CONECT 79 39 CONECT 80 42 CONECT 81 42 CONECT 82 42 MASTER 0 0 0 0 0 0 0 0 82 0 172 0 END SMILES for NP0022764 (Pyripyropene D)[H]O[C@]1([H])C2=C(O[C@@]3(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]4([H])[C@@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]13[H])C([H])=C(OC2=O)C1=C([H])C([H])=C([H])N=C1[H] INCHI for NP0022764 (Pyripyropene D)InChI=1S/C32H39NO10/c1-7-25(36)42-23-10-11-30(4)22(31(23,5)16-39-17(2)34)14-24(40-18(3)35)32(6)28(30)27(37)26-21(43-32)13-20(41-29(26)38)19-9-8-12-33-15-19/h8-9,12-13,15,22-24,27-28,37H,7,10-11,14,16H2,1-6H3/t22-,23+,24+,27-,28+,30-,31-,32+/m1/s1 3D Structure for NP0022764 (Pyripyropene D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H39NO10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 597.6610 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 597.25740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5aR,6S,7aR,8S,9S,11aR,11bR,12S)-6-(acetyloxy)-8-[(acetyloxy)methyl]-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-9-yl propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5aR,6S,7aR,8S,9S,11aR,11bR,12S)-6-(acetyloxy)-8-[(acetyloxy)methyl]-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-9-yl propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)OC4=C(C(O)C23)C(=O)OC(=C4)C2=CN=CC=C2)C1(C)COC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H39NO10/c1-7-25(36)42-23-10-11-30(4)22(31(23,5)16-39-17(2)34)14-24(40-18(3)35)32(6)28(30)27(37)26-21(43-32)13-20(41-29(26)38)19-9-8-12-33-15-19/h8-9,12-13,15,22-24,27-28,37H,7,10-11,14,16H2,1-6H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ORMKQTVTTFTZHC-UHFFFAOYSA-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 | NPA001037 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8501663 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10326201 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |