Showing NP-Card for purpureusone (NP0040910)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 22:57:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:15:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0040910 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | purpureusone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | purpureusone is found in Monascus purpureus. It was first documented in 2011 (Cheng, M.-J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0040910 (purpureusone)Mrv1652306212100573D 62 63 0 0 0 0 999 V2000 -0.7775 1.2691 -3.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 2.6120 -2.7102 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5928 2.8502 -2.4943 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3105 1.8215 -1.6138 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7107 1.6137 -0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7818 2.8585 0.6681 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1944 2.6024 2.0589 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6723 2.5251 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 2.8414 1.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 2.1388 3.3516 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8524 1.6054 4.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 2.2623 5.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 0.2762 4.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 -0.2086 3.6347 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1071 -1.3373 4.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 -0.7440 2.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -1.1371 2.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 -0.7502 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 -1.6368 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 0.0036 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 0.0955 -0.4108 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2038 -0.8761 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 -1.5811 0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 -0.9020 -1.8279 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0941 -1.8898 -1.8435 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8012 -1.8966 -3.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 0.8463 2.0069 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0874 1.0183 3.2742 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2943 1.1992 -3.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 0.4375 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 1.1447 -4.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 3.4068 -3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 2.7036 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 3.8517 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 2.8695 -3.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 0.8552 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 2.1248 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 0.7991 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 1.2720 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 3.7009 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8329 3.1508 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 3.4308 2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 1.6736 2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5202 3.0492 3.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -1.7276 3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 -2.1703 4.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 -1.0029 5.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 -2.6220 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 -1.2011 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 -1.8158 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 1.1117 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -0.1027 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -1.1708 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 0.1103 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8142 -1.6325 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 -2.8999 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6304 -2.6109 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 -0.9077 -3.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 -2.1855 -3.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 0.3580 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 1.8335 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 1.2229 4.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 16 18 1 0 0 0 0 25 26 1 0 0 0 0 18 20 2 0 0 0 0 22 23 2 0 0 0 0 28 10 1 0 0 0 0 11 12 2 0 0 0 0 10 11 1 0 0 0 0 28 62 1 1 0 0 0 11 13 1 0 0 0 0 10 44 1 1 0 0 0 13 14 1 0 0 0 0 10 8 1 0 0 0 0 20 27 1 0 0 0 0 8 9 2 0 0 0 0 16 17 2 0 0 0 0 8 7 1 0 0 0 0 14 28 1 0 0 0 0 7 6 1 0 0 0 0 20 21 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 21 22 1 0 0 0 0 4 3 1 0 0 0 0 28 27 1 0 0 0 0 3 2 1 0 0 0 0 22 24 1 0 0 0 0 2 1 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 1 0 0 0 24 25 1 0 0 0 0 18 19 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 2 32 1 0 0 0 0 2 33 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 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 M END 3D MOL for NP0040910 (purpureusone)RDKit 3D 62 63 0 0 0 0 0 0 0 0999 V2000 -0.7775 1.2691 -3.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 2.6120 -2.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 2.8502 -2.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3105 1.8215 -1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 1.6137 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 2.8585 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 2.6024 2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 2.5251 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 2.8414 1.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 2.1388 3.3516 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8524 1.6054 4.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 2.2623 5.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 0.2762 4.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 -0.2086 3.6347 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1071 -1.3373 4.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 -0.7440 2.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -1.1371 2.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 -0.7502 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 -1.6368 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 0.0036 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 0.0955 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -0.8761 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 -1.5811 0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 -0.9020 -1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 -1.8898 -1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 -1.8966 -3.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 0.8463 2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 1.0183 3.2742 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2943 1.1992 -3.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 0.4375 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 1.1447 -4.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 3.4068 -3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 2.7036 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 3.8517 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 2.8695 -3.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 0.8552 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 2.1248 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 0.7991 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 1.2720 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 3.7009 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8329 3.1508 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 3.4308 2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 1.6736 2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5202 3.0492 3.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -1.7276 3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 -2.1703 4.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 -1.0029 5.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 -2.6220 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 -1.2011 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 -1.8158 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 1.1117 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -0.1027 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -1.1708 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 0.1103 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8142 -1.6325 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 -2.8999 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6304 -2.6109 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 -0.9077 -3.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 -2.1855 -3.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 0.3580 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 1.8335 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 1.2229 4.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 16 18 1 0 25 26 1 0 18 20 2 0 22 23 2 0 28 10 1 0 11 12 2 0 10 11 1 0 28 62 1 1 11 13 1 0 10 44 1 1 13 14 1 0 10 8 1 0 20 27 1 0 8 9 2 0 16 17 2 0 8 7 1 0 14 28 1 0 7 6 1 0 20 21 1 0 6 5 1 0 5 4 1 0 21 22 1 0 4 3 1 0 28 27 1 0 3 2 1 0 22 24 1 0 2 1 1 0 14 16 1 0 14 15 1 1 24 25 1 0 18 19 1 0 27 60 1 0 27 61 1 0 21 51 1 0 21 52 1 0 24 53 1 0 24 54 1 0 25 55 1 0 25 56 1 0 26 57 1 0 26 58 1 0 26 59 1 0 7 42 1 0 7 43 1 0 6 40 1 0 6 41 1 0 5 38 1 0 5 39 1 0 4 36 1 0 4 37 1 0 3 34 1 0 3 35 1 0 2 32 1 0 2 33 1 0 1 29 1 0 1 30 1 0 1 31 1 0 15 45 1 0 15 46 1 0 15 47 1 0 19 48 1 0 19 49 1 0 19 50 1 0 M END 3D SDF for NP0040910 (purpureusone)Mrv1652306212100573D 62 63 0 0 0 0 999 V2000 -0.7775 1.2691 -3.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 2.6120 -2.7102 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5928 2.8502 -2.4943 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3105 1.8215 -1.6138 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7107 1.6137 -0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7818 2.8585 0.6681 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1944 2.6024 2.0589 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6723 2.5251 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 2.8414 1.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 2.1388 3.3516 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8524 1.6054 4.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 2.2623 5.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 0.2762 4.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 -0.2086 3.6347 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1071 -1.3373 4.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 -0.7440 2.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -1.1371 2.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 -0.7502 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 -1.6368 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 0.0036 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 0.0955 -0.4108 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2038 -0.8761 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 -1.5811 0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 -0.9020 -1.8279 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0941 -1.8898 -1.8435 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8012 -1.8966 -3.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 0.8463 2.0069 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0874 1.0183 3.2742 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2943 1.1992 -3.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 0.4375 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 1.1447 -4.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 3.4068 -3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 2.7036 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 3.8517 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 2.8695 -3.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 0.8552 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 2.1248 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 0.7991 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 1.2720 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 3.7009 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8329 3.1508 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 3.4308 2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 1.6736 2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5202 3.0492 3.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -1.7276 3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 -2.1703 4.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 -1.0029 5.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 -2.6220 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 -1.2011 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 -1.8158 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 1.1117 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -0.1027 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -1.1708 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 0.1103 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8142 -1.6325 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 -2.8999 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6304 -2.6109 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 -0.9077 -3.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 -2.1855 -3.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 0.3580 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 1.8335 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 1.2229 4.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 16 18 1 0 0 0 0 25 26 1 0 0 0 0 18 20 2 0 0 0 0 22 23 2 0 0 0 0 28 10 1 0 0 0 0 11 12 2 0 0 0 0 10 11 1 0 0 0 0 28 62 1 1 0 0 0 11 13 1 0 0 0 0 10 44 1 1 0 0 0 13 14 1 0 0 0 0 10 8 1 0 0 0 0 20 27 1 0 0 0 0 8 9 2 0 0 0 0 16 17 2 0 0 0 0 8 7 1 0 0 0 0 14 28 1 0 0 0 0 7 6 1 0 0 0 0 20 21 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 21 22 1 0 0 0 0 4 3 1 0 0 0 0 28 27 1 0 0 0 0 3 2 1 0 0 0 0 22 24 1 0 0 0 0 2 1 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 1 0 0 0 24 25 1 0 0 0 0 18 19 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 2 32 1 0 0 0 0 2 33 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 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 M END > <DATABASE_ID> NP0040910 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])([H])C1=C(C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)O[C@]2(C1=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C23H34O5/c1-5-7-8-9-10-12-19(25)20-18-14-16(13-17(24)11-6-2)15(3)21(26)23(18,4)28-22(20)27/h18,20H,5-14H2,1-4H3/t18-,20-,23+/m0/s1 > <INCHI_KEY> RXZCDZQEPIRHQP-GREBRCKQSA-N > <FORMULA> C23H34O5 > <MOLECULAR_WEIGHT> 390.52 > <EXACT_MASS> 390.240624195 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 62 > <JCHEM_AVERAGE_POLARIZABILITY> 43.079856892447225 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (3S,3aS,7aR)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-2,3,3a,4,7,7a-hexahydro-1-benzofuran-2,7-dione > <ALOGPS_LOGP> 3.76 > <JCHEM_LOGP> 5.427140838333333 > <ALOGPS_LOGS> -4.97 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.353582540337623 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.890224692618727 > <JCHEM_PKA_STRONGEST_BASIC> -5.859408767227803 > <JCHEM_POLAR_SURFACE_AREA> 77.51 > <JCHEM_REFRACTIVITY> 107.9512 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.16e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,3aS,7aR)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0040910 (purpureusone)RDKit 3D 62 63 0 0 0 0 0 0 0 0999 V2000 -0.7775 1.2691 -3.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 2.6120 -2.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 2.8502 -2.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3105 1.8215 -1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 1.6137 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 2.8585 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 2.6024 2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 2.5251 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 2.8414 1.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 2.1388 3.3516 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8524 1.6054 4.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 2.2623 5.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 0.2762 4.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 -0.2086 3.6347 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1071 -1.3373 4.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 -0.7440 2.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -1.1371 2.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 -0.7502 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 -1.6368 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 0.0036 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 0.0955 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -0.8761 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 -1.5811 0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 -0.9020 -1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 -1.8898 -1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 -1.8966 -3.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 0.8463 2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 1.0183 3.2742 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2943 1.1992 -3.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 0.4375 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 1.1447 -4.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 3.4068 -3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 2.7036 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 3.8517 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 2.8695 -3.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 0.8552 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 2.1248 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 0.7991 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 1.2720 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 3.7009 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8329 3.1508 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 3.4308 2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 1.6736 2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5202 3.0492 3.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -1.7276 3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 -2.1703 4.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 -1.0029 5.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 -2.6220 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 -1.2011 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 -1.8158 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 1.1117 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -0.1027 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -1.1708 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 0.1103 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8142 -1.6325 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 -2.8999 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6304 -2.6109 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 -0.9077 -3.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 -2.1855 -3.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 0.3580 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 1.8335 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 1.2229 4.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 16 18 1 0 25 26 1 0 18 20 2 0 22 23 2 0 28 10 1 0 11 12 2 0 10 11 1 0 28 62 1 1 11 13 1 0 10 44 1 1 13 14 1 0 10 8 1 0 20 27 1 0 8 9 2 0 16 17 2 0 8 7 1 0 14 28 1 0 7 6 1 0 20 21 1 0 6 5 1 0 5 4 1 0 21 22 1 0 4 3 1 0 28 27 1 0 3 2 1 0 22 24 1 0 2 1 1 0 14 16 1 0 14 15 1 1 24 25 1 0 18 19 1 0 27 60 1 0 27 61 1 0 21 51 1 0 21 52 1 0 24 53 1 0 24 54 1 0 25 55 1 0 25 56 1 0 26 57 1 0 26 58 1 0 26 59 1 0 7 42 1 0 7 43 1 0 6 40 1 0 6 41 1 0 5 38 1 0 5 39 1 0 4 36 1 0 4 37 1 0 3 34 1 0 3 35 1 0 2 32 1 0 2 33 1 0 1 29 1 0 1 30 1 0 1 31 1 0 15 45 1 0 15 46 1 0 15 47 1 0 19 48 1 0 19 49 1 0 19 50 1 0 M END PDB for NP0040910 (purpureusone)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -0.778 1.269 -3.349 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.096 2.612 -2.710 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.593 2.850 -2.494 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.311 1.821 -1.614 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.711 1.614 -0.221 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.782 2.858 0.668 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.194 2.602 2.059 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.672 2.525 2.068 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.011 2.841 1.075 0.00 0.00 O+0 HETATM 10 C UNK 0 0.043 2.139 3.352 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.852 1.605 4.432 0.00 0.00 C+0 HETATM 12 O UNK 0 -1.671 2.262 5.055 0.00 0.00 O+0 HETATM 13 O UNK 0 -0.625 0.276 4.636 0.00 0.00 O+0 HETATM 14 C UNK 0 0.275 -0.209 3.635 0.00 0.00 C+0 HETATM 15 C UNK 0 1.107 -1.337 4.235 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.501 -0.744 2.423 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.663 -1.137 2.513 0.00 0.00 O+0 HETATM 18 C UNK 0 0.182 -0.750 1.089 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.471 -1.637 0.067 0.00 0.00 C+0 HETATM 20 C UNK 0 1.289 0.004 0.913 0.00 0.00 C+0 HETATM 21 C UNK 0 2.026 0.096 -0.411 0.00 0.00 C+0 HETATM 22 C UNK 0 3.204 -0.876 -0.493 0.00 0.00 C+0 HETATM 23 O UNK 0 3.549 -1.581 0.456 0.00 0.00 O+0 HETATM 24 C UNK 0 3.931 -0.902 -1.828 0.00 0.00 C+0 HETATM 25 C UNK 0 5.094 -1.890 -1.843 0.00 0.00 C+0 HETATM 26 C UNK 0 5.801 -1.897 -3.189 0.00 0.00 C+0 HETATM 27 C UNK 0 1.915 0.846 2.007 0.00 0.00 C+0 HETATM 28 C UNK 0 1.087 1.018 3.274 0.00 0.00 C+0 HETATM 29 H UNK 0 0.294 1.199 -3.561 0.00 0.00 H+0 HETATM 30 H UNK 0 -1.038 0.438 -2.688 0.00 0.00 H+0 HETATM 31 H UNK 0 -1.319 1.145 -4.292 0.00 0.00 H+0 HETATM 32 H UNK 0 -0.712 3.407 -3.361 0.00 0.00 H+0 HETATM 33 H UNK 0 -0.554 2.704 -1.763 0.00 0.00 H+0 HETATM 34 H UNK 0 -2.729 3.852 -2.070 0.00 0.00 H+0 HETATM 35 H UNK 0 -3.091 2.869 -3.472 0.00 0.00 H+0 HETATM 36 H UNK 0 -3.327 0.855 -2.132 0.00 0.00 H+0 HETATM 37 H UNK 0 -4.360 2.125 -1.510 0.00 0.00 H+0 HETATM 38 H UNK 0 -3.260 0.799 0.268 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.676 1.272 -0.314 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.265 3.701 0.196 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.833 3.151 0.782 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.479 3.431 2.717 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.610 1.674 2.462 0.00 0.00 H+0 HETATM 44 H UNK 0 0.520 3.049 3.735 0.00 0.00 H+0 HETATM 45 H UNK 0 1.847 -1.728 3.529 0.00 0.00 H+0 HETATM 46 H UNK 0 0.462 -2.170 4.539 0.00 0.00 H+0 HETATM 47 H UNK 0 1.629 -1.003 5.138 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.683 -2.622 0.498 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.415 -1.201 -0.274 0.00 0.00 H+0 HETATM 50 H UNK 0 0.156 -1.816 -0.809 0.00 0.00 H+0 HETATM 51 H UNK 0 2.410 1.112 -0.557 0.00 0.00 H+0 HETATM 52 H UNK 0 1.357 -0.103 -1.254 0.00 0.00 H+0 HETATM 53 H UNK 0 3.204 -1.171 -2.602 0.00 0.00 H+0 HETATM 54 H UNK 0 4.298 0.110 -2.030 0.00 0.00 H+0 HETATM 55 H UNK 0 5.814 -1.633 -1.058 0.00 0.00 H+0 HETATM 56 H UNK 0 4.730 -2.900 -1.621 0.00 0.00 H+0 HETATM 57 H UNK 0 6.630 -2.611 -3.178 0.00 0.00 H+0 HETATM 58 H UNK 0 6.208 -0.908 -3.423 0.00 0.00 H+0 HETATM 59 H UNK 0 5.115 -2.186 -3.991 0.00 0.00 H+0 HETATM 60 H UNK 0 2.859 0.358 2.284 0.00 0.00 H+0 HETATM 61 H UNK 0 2.198 1.833 1.624 0.00 0.00 H+0 HETATM 62 H UNK 0 1.796 1.223 4.093 0.00 0.00 H+0 CONECT 1 2 29 30 31 CONECT 2 3 1 32 33 CONECT 3 4 2 34 35 CONECT 4 5 3 36 37 CONECT 5 6 4 38 39 CONECT 6 7 5 40 41 CONECT 7 8 6 42 43 CONECT 8 10 9 7 CONECT 9 8 CONECT 10 28 11 44 8 CONECT 11 12 10 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 28 16 15 CONECT 15 14 45 46 47 CONECT 16 18 17 14 CONECT 17 16 CONECT 18 16 20 19 CONECT 19 18 48 49 50 CONECT 20 18 27 21 CONECT 21 20 22 51 52 CONECT 22 23 21 24 CONECT 23 22 CONECT 24 22 25 53 54 CONECT 25 26 24 55 56 CONECT 26 25 57 58 59 CONECT 27 20 28 60 61 CONECT 28 10 62 14 27 CONECT 29 1 CONECT 30 1 CONECT 31 1 CONECT 32 2 CONECT 33 2 CONECT 34 3 CONECT 35 3 CONECT 36 4 CONECT 37 4 CONECT 38 5 CONECT 39 5 CONECT 40 6 CONECT 41 6 CONECT 42 7 CONECT 43 7 CONECT 44 10 CONECT 45 15 CONECT 46 15 CONECT 47 15 CONECT 48 19 CONECT 49 19 CONECT 50 19 CONECT 51 21 CONECT 52 21 CONECT 53 24 CONECT 54 24 CONECT 55 25 CONECT 56 25 CONECT 57 26 CONECT 58 26 CONECT 59 26 CONECT 60 27 CONECT 61 27 CONECT 62 28 MASTER 0 0 0 0 0 0 0 0 62 0 126 0 END SMILES for NP0040910 (purpureusone)[H]C([H])([H])C1=C(C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)O[C@]2(C1=O)C([H])([H])[H] INCHI for NP0040910 (purpureusone)InChI=1S/C23H34O5/c1-5-7-8-9-10-12-19(25)20-18-14-16(13-17(24)11-6-2)15(3)21(26)23(18,4)28-22(20)27/h18,20H,5-14H2,1-4H3/t18-,20-,23+/m0/s1 3D Structure for NP0040910 (purpureusone) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C23H34O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 390.5200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 390.24062 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,3aS,7aR)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-2,3,3a,4,7,7a-hexahydro-1-benzofuran-2,7-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,3aS,7aR)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C([H])([H])C1=C(C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)O[C@]2(C1=O)C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C23H34O5/c1-5-7-8-9-10-12-19(25)20-18-14-16(13-17(24)11-6-2)15(3)21(26)23(18,4)28-22(20)27/h18,20H,5-14H2,1-4H3/t18-,20-,23+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RXZCDZQEPIRHQP-GREBRCKQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|