Showing NP-Card for Purpuride C (NP0011916)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:27:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:10:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011916 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Purpuride C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Purpuride C is found in Penicillium and Talaromyces purpureogenus. It was first documented in 2013 (PMID: 23847064). Based on a literature review very few articles have been published on Purpuride C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011916 (Purpuride C)Mrv1652306242117003D 59 61 0 0 0 0 999 V2000 6.1378 2.2167 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 1.1701 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 0.5337 -2.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 0.9001 -0.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 -0.1260 -0.3281 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8265 0.4734 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 1.5933 0.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 -0.1217 -0.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 0.4229 -0.4930 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0934 1.1135 -1.7899 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1397 2.1093 -1.3474 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1919 1.4780 -0.4296 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2296 2.1221 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5248 1.8005 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9846 0.0062 -0.4463 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1272 -0.7878 0.1908 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9492 -2.2350 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 -2.6921 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -4.0922 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 -5.0999 -0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -4.0314 -0.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 -2.7469 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -1.8971 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 -0.4558 0.0885 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5432 -0.3301 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2883 -1.2051 0.7550 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0611 -0.6640 2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -1.9496 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6923 3.2369 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 2.1743 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5314 2.2087 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.4041 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -0.6255 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 1.3356 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 1.7091 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 0.4153 -2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 2.6153 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 2.8878 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 2.9531 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 1.4070 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 2.6602 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3947 1.4638 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6175 2.9196 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 1.3655 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 -0.3102 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -0.5465 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 -0.5141 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8376 -2.8512 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 -2.4386 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -1.0267 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 0.6705 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 -0.6352 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -1.9566 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 -1.0573 2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -0.9994 2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 0.4395 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4245 -1.2701 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -2.3153 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 -2.8247 1.3180 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 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 1 1 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 24 9 1 0 0 0 0 24 15 1 0 0 0 0 23 18 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 6 0 0 0 9 34 1 1 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 6 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 22 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 6 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 M END 3D MOL for NP0011916 (Purpuride C)RDKit 3D 59 61 0 0 0 0 0 0 0 0999 V2000 6.1378 2.2167 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 1.1701 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 0.5337 -2.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 0.9001 -0.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 -0.1260 -0.3281 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8265 0.4734 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 1.5933 0.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 -0.1217 -0.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 0.4229 -0.4930 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0934 1.1135 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 2.1093 -1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 1.4780 -0.4296 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2296 2.1221 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5248 1.8005 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9846 0.0062 -0.4463 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1272 -0.7878 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9492 -2.2350 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 -2.6921 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -4.0922 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 -5.0999 -0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -4.0314 -0.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 -2.7469 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -1.8971 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 -0.4558 0.0885 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5432 -0.3301 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2883 -1.2051 0.7550 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0611 -0.6640 2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -1.9496 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6923 3.2369 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 2.1743 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5314 2.2087 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.4041 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -0.6255 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 1.3356 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 1.7091 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 0.4153 -2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 2.6153 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 2.8878 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 2.9531 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 1.4070 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 2.6602 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3947 1.4638 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6175 2.9196 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 1.3655 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 -0.3102 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -0.5465 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 -0.5141 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8376 -2.8512 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 -2.4386 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -1.0267 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 0.6705 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 -0.6352 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -1.9566 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 -1.0573 2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -0.9994 2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 0.4395 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4245 -1.2701 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -2.3153 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 -2.8247 1.3180 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 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 1 5 26 1 0 26 27 1 0 26 28 1 0 24 9 1 0 24 15 1 0 23 18 1 0 1 29 1 0 1 30 1 0 1 31 1 0 4 32 1 0 5 33 1 6 9 34 1 1 10 35 1 0 10 36 1 0 11 37 1 0 11 38 1 0 13 39 1 0 13 40 1 0 13 41 1 0 14 42 1 0 14 43 1 0 14 44 1 0 15 45 1 6 16 46 1 0 16 47 1 0 17 48 1 0 22 49 1 0 25 50 1 0 25 51 1 0 25 52 1 0 26 53 1 6 27 54 1 0 27 55 1 0 27 56 1 0 28 57 1 0 28 58 1 0 28 59 1 0 M END 3D SDF for NP0011916 (Purpuride C)Mrv1652306242117003D 59 61 0 0 0 0 999 V2000 6.1378 2.2167 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 1.1701 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 0.5337 -2.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 0.9001 -0.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 -0.1260 -0.3281 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8265 0.4734 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 1.5933 0.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 -0.1217 -0.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 0.4229 -0.4930 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0934 1.1135 -1.7899 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1397 2.1093 -1.3474 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1919 1.4780 -0.4296 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2296 2.1221 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5248 1.8005 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9846 0.0062 -0.4463 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1272 -0.7878 0.1908 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9492 -2.2350 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 -2.6921 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -4.0922 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 -5.0999 -0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -4.0314 -0.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 -2.7469 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -1.8971 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 -0.4558 0.0885 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5432 -0.3301 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2883 -1.2051 0.7550 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0611 -0.6640 2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -1.9496 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6923 3.2369 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 2.1743 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5314 2.2087 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.4041 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -0.6255 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 1.3356 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 1.7091 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 0.4153 -2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 2.6153 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 2.8878 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 2.9531 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 1.4070 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 2.6602 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3947 1.4638 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6175 2.9196 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 1.3655 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 -0.3102 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -0.5465 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 -0.5141 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8376 -2.8512 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 -2.4386 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -1.0267 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 0.6705 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 -0.6352 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -1.9566 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 -1.0573 2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -0.9994 2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 0.4395 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4245 -1.2701 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -2.3153 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 -2.8247 1.3180 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 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 1 1 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 24 9 1 0 0 0 0 24 15 1 0 0 0 0 23 18 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 6 0 0 0 9 34 1 1 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 6 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 22 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 6 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 M END > <DATABASE_ID> NP0011916 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N(C(=O)C([H])([H])[H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C3C(=O)OC([H])=C3[C@@]12C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C22H31NO5/c1-12(2)18(23-13(3)24)20(26)28-17-9-10-21(4,5)16-8-7-14-15(22(16,17)6)11-27-19(14)25/h7,11-12,16-18H,8-10H2,1-6H3,(H,23,24)/t16-,17-,18-,22+/m0/s1 > <INCHI_KEY> KNIWRLJEMCZTRC-VDNWNZSNSA-N > <FORMULA> C22H31NO5 > <MOLECULAR_WEIGHT> 389.492 > <EXACT_MASS> 389.220223102 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 59 > <JCHEM_AVERAGE_POLARIZABILITY> 42.54959230953328 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (5aS,9S,9aS)-6,6,9a-trimethyl-3-oxo-3H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-9-yl (2S)-2-acetamido-3-methylbutanoate > <ALOGPS_LOGP> 4.17 > <JCHEM_LOGP> 2.904863885666666 > <ALOGPS_LOGS> -4.47 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.582612222551617 > <JCHEM_PKA_STRONGEST_BASIC> -1.6341774284156734 > <JCHEM_POLAR_SURFACE_AREA> 81.7 > <JCHEM_REFRACTIVITY> 104.4892 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.32e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (5aS,9S,9aS)-6,6,9a-trimethyl-3-oxo-5H,5aH,7H,8H,9H-naphtho[1,2-c]furan-9-yl (2S)-2-acetamido-3-methylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011916 (Purpuride C)RDKit 3D 59 61 0 0 0 0 0 0 0 0999 V2000 6.1378 2.2167 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 1.1701 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 0.5337 -2.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 0.9001 -0.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 -0.1260 -0.3281 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8265 0.4734 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 1.5933 0.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 -0.1217 -0.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 0.4229 -0.4930 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0934 1.1135 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 2.1093 -1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 1.4780 -0.4296 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2296 2.1221 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5248 1.8005 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9846 0.0062 -0.4463 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1272 -0.7878 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9492 -2.2350 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 -2.6921 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -4.0922 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 -5.0999 -0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -4.0314 -0.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 -2.7469 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -1.8971 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 -0.4558 0.0885 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5432 -0.3301 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2883 -1.2051 0.7550 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0611 -0.6640 2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -1.9496 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6923 3.2369 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 2.1743 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5314 2.2087 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.4041 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -0.6255 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 1.3356 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 1.7091 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 0.4153 -2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 2.6153 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 2.8878 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 2.9531 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 1.4070 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 2.6602 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3947 1.4638 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6175 2.9196 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 1.3655 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 -0.3102 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -0.5465 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 -0.5141 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8376 -2.8512 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 -2.4386 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -1.0267 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 0.6705 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 -0.6352 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -1.9566 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 -1.0573 2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -0.9994 2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 0.4395 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4245 -1.2701 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -2.3153 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 -2.8247 1.3180 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 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 1 5 26 1 0 26 27 1 0 26 28 1 0 24 9 1 0 24 15 1 0 23 18 1 0 1 29 1 0 1 30 1 0 1 31 1 0 4 32 1 0 5 33 1 6 9 34 1 1 10 35 1 0 10 36 1 0 11 37 1 0 11 38 1 0 13 39 1 0 13 40 1 0 13 41 1 0 14 42 1 0 14 43 1 0 14 44 1 0 15 45 1 6 16 46 1 0 16 47 1 0 17 48 1 0 22 49 1 0 25 50 1 0 25 51 1 0 25 52 1 0 26 53 1 6 27 54 1 0 27 55 1 0 27 56 1 0 28 57 1 0 28 58 1 0 28 59 1 0 M END PDB for NP0011916 (Purpuride C)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 6.138 2.217 -0.917 0.00 0.00 C+0 HETATM 2 C UNK 0 5.113 1.170 -1.114 0.00 0.00 C+0 HETATM 3 O UNK 0 5.097 0.534 -2.212 0.00 0.00 O+0 HETATM 4 N UNK 0 4.186 0.900 -0.096 0.00 0.00 N+0 HETATM 5 C UNK 0 3.196 -0.126 -0.328 0.00 0.00 C+0 HETATM 6 C UNK 0 1.827 0.473 -0.171 0.00 0.00 C+0 HETATM 7 O UNK 0 1.648 1.593 0.418 0.00 0.00 O+0 HETATM 8 O UNK 0 0.667 -0.122 -0.645 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.605 0.423 -0.493 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.093 1.113 -1.790 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.140 2.109 -1.347 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.192 1.478 -0.430 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.230 2.122 0.923 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.525 1.801 -1.101 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.985 0.006 -0.446 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.127 -0.788 0.191 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.949 -2.235 -0.085 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.728 -2.692 -0.264 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.324 -4.092 -0.550 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.085 -5.100 -0.675 0.00 0.00 O+0 HETATM 21 O UNK 0 -0.949 -4.031 -0.645 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.530 -2.747 -0.442 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.525 -1.897 -0.210 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.649 -0.456 0.089 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.543 -0.330 1.594 0.00 0.00 C+0 HETATM 26 C UNK 0 3.288 -1.205 0.755 0.00 0.00 C+0 HETATM 27 C UNK 0 3.061 -0.664 2.127 0.00 0.00 C+0 HETATM 28 C UNK 0 4.613 -1.950 0.633 0.00 0.00 C+0 HETATM 29 H UNK 0 5.692 3.237 -1.064 0.00 0.00 H+0 HETATM 30 H UNK 0 6.959 2.174 -1.670 0.00 0.00 H+0 HETATM 31 H UNK 0 6.531 2.209 0.111 0.00 0.00 H+0 HETATM 32 H UNK 0 4.200 1.404 0.792 0.00 0.00 H+0 HETATM 33 H UNK 0 3.333 -0.626 -1.292 0.00 0.00 H+0 HETATM 34 H UNK 0 -0.488 1.336 0.174 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.207 1.709 -2.126 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.405 0.415 -2.554 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.557 2.615 -2.214 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.605 2.888 -0.743 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.000 2.953 0.942 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.576 1.407 1.666 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.290 2.660 1.197 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.395 1.464 -0.495 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.617 2.920 -1.237 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.623 1.365 -2.095 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.002 -0.310 -1.518 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.233 -0.547 1.260 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.095 -0.514 -0.296 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.838 -2.851 -0.126 0.00 0.00 H+0 HETATM 49 H UNK 0 0.487 -2.439 -0.467 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.700 -1.027 1.881 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.155 0.671 1.875 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.415 -0.635 2.152 0.00 0.00 H+0 HETATM 53 H UNK 0 2.508 -1.957 0.561 0.00 0.00 H+0 HETATM 54 H UNK 0 3.851 -1.057 2.831 0.00 0.00 H+0 HETATM 55 H UNK 0 2.090 -0.999 2.583 0.00 0.00 H+0 HETATM 56 H UNK 0 3.061 0.440 2.176 0.00 0.00 H+0 HETATM 57 H UNK 0 5.425 -1.270 0.935 0.00 0.00 H+0 HETATM 58 H UNK 0 4.771 -2.315 -0.382 0.00 0.00 H+0 HETATM 59 H UNK 0 4.635 -2.825 1.318 0.00 0.00 H+0 CONECT 1 2 29 30 31 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 32 CONECT 5 4 6 26 33 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 24 34 CONECT 10 9 11 35 36 CONECT 11 10 12 37 38 CONECT 12 11 13 14 15 CONECT 13 12 39 40 41 CONECT 14 12 42 43 44 CONECT 15 12 16 24 45 CONECT 16 15 17 46 47 CONECT 17 16 18 48 CONECT 18 17 19 23 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 49 CONECT 23 22 24 18 CONECT 24 23 25 9 15 CONECT 25 24 50 51 52 CONECT 26 5 27 28 53 CONECT 27 26 54 55 56 CONECT 28 26 57 58 59 CONECT 29 1 CONECT 30 1 CONECT 31 1 CONECT 32 4 CONECT 33 5 CONECT 34 9 CONECT 35 10 CONECT 36 10 CONECT 37 11 CONECT 38 11 CONECT 39 13 CONECT 40 13 CONECT 41 13 CONECT 42 14 CONECT 43 14 CONECT 44 14 CONECT 45 15 CONECT 46 16 CONECT 47 16 CONECT 48 17 CONECT 49 22 CONECT 50 25 CONECT 51 25 CONECT 52 25 CONECT 53 26 CONECT 54 27 CONECT 55 27 CONECT 56 27 CONECT 57 28 CONECT 58 28 CONECT 59 28 MASTER 0 0 0 0 0 0 0 0 59 0 122 0 END SMILES for NP0011916 (Purpuride C)[H]N(C(=O)C([H])([H])[H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C3C(=O)OC([H])=C3[C@@]12C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0011916 (Purpuride C)InChI=1S/C22H31NO5/c1-12(2)18(23-13(3)24)20(26)28-17-9-10-21(4,5)16-8-7-14-15(22(16,17)6)11-27-19(14)25/h7,11-12,16-18H,8-10H2,1-6H3,(H,23,24)/t16-,17-,18-,22+/m0/s1 3D Structure for NP0011916 (Purpuride C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C22H31NO5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 389.4920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 389.22022 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5aS,9S,9aS)-6,6,9a-trimethyl-3-oxo-3H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-9-yl (2S)-2-acetamido-3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5aS,9S,9aS)-6,6,9a-trimethyl-3-oxo-5H,5aH,7H,8H,9H-naphtho[1,2-c]furan-9-yl (2S)-2-acetamido-3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)[C@H](NC(C)=O)C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC=C3[C@@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C22H31NO5/c1-12(2)18(23-13(3)24)20(26)28-17-9-10-21(4,5)16-8-7-14-15(22(16,17)6)11-27-19(14)25/h7,11-12,16-18H,8-10H2,1-6H3,(H,23,24)/t16-,17-,18-,22+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KNIWRLJEMCZTRC-VDNWNZSNSA-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 | NPA003528 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78436635 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 73427110 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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