Showing NP-Card for Dactylolide (NP0025453)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:34:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025453 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Dactylolide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Dactylolide is found in Dactylospongia sp. It was first documented in 2001 (Cutignano, A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025453 (Dactylolide)Mrv1652306192119343D 56 57 0 0 0 0 999 V2000 0.0952 0.5216 -3.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 -0.1439 -2.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 0.5257 -1.6614 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9162 0.1089 -0.2845 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7694 0.6257 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 1.5175 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 1.8820 2.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 2.2589 1.9136 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0793 1.5039 2.5039 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6701 0.5192 3.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8903 -0.6890 3.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7981 0.8892 1.4318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 0.5032 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 0.7106 2.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 -0.1925 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 -1.3751 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5295 -2.1514 1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 -3.4972 1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9673 -4.1949 3.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 -4.4209 0.6381 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9317 -4.1677 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 -4.0002 -1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 -4.1433 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 -3.8169 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 -3.4599 -0.8598 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0382 -1.9434 -1.1099 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4993 -1.6355 -2.5477 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9369 -1.3232 -0.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 0.0086 -4.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 1.5948 -3.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 0.2006 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 1.6173 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 0.4555 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 0.1710 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 1.6786 3.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 1.3185 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 2.9466 2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 3.1483 2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 2.6527 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 2.2540 2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 0.9761 4.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 0.2696 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -1.8142 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7082 -1.5842 2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1774 -3.4909 3.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8622 -4.8085 2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 -4.8443 3.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 -5.4703 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0760 -4.3231 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 -4.3544 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 -3.7743 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 -3.8365 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 -3.9838 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -1.5497 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 -2.0664 -3.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 -2.0959 -2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 12 9 1 0 0 0 0 19 18 1 0 0 0 0 9 8 1 0 0 0 0 4 3 1 0 0 0 0 8 6 1 0 0 0 0 18 17 2 0 0 0 0 6 7 1 0 0 0 0 6 5 2 0 0 0 0 4 5 1 0 0 0 0 28 26 1 0 0 0 0 17 16 1 0 0 0 0 2 1 2 3 0 0 0 26 27 1 0 0 0 0 18 20 1 0 0 0 0 16 15 2 0 0 0 0 20 21 1 0 0 0 0 27 2 1 0 0 0 0 21 23 1 0 0 0 0 15 13 1 0 0 0 0 21 22 2 0 0 0 0 2 3 1 0 0 0 0 23 24 2 0 0 0 0 13 14 2 0 0 0 0 24 25 1 0 0 0 0 26 25 1 0 0 0 0 9 10 1 0 0 0 0 13 12 1 0 0 0 0 10 11 2 0 0 0 0 4 28 1 0 0 0 0 10 41 1 0 0 0 0 4 33 1 1 0 0 0 26 54 1 6 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 17 44 1 0 0 0 0 16 43 1 0 0 0 0 15 42 1 0 0 0 0 9 40 1 1 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 5 34 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 M END 3D MOL for NP0025453 (Dactylolide)RDKit 3D 56 57 0 0 0 0 0 0 0 0999 V2000 0.0952 0.5216 -3.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 -0.1439 -2.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 0.5257 -1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 0.1089 -0.2845 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7694 0.6257 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 1.5175 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 1.8820 2.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 2.2589 1.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 1.5039 2.5039 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6701 0.5192 3.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8903 -0.6890 3.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7981 0.8892 1.4318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 0.5032 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 0.7106 2.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 -0.1925 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 -1.3751 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5295 -2.1514 1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 -3.4972 1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9673 -4.1949 3.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 -4.4209 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 -4.1677 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 -4.0002 -1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 -4.1433 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 -3.8169 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 -3.4599 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 -1.9434 -1.1099 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4993 -1.6355 -2.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 -1.3232 -0.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 0.0086 -4.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 1.5948 -3.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 0.2006 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 1.6173 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 0.4555 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 0.1710 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 1.6786 3.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 1.3185 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 2.9466 2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 3.1483 2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 2.6527 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 2.2540 2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 0.9761 4.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 0.2696 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -1.8142 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7082 -1.5842 2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1774 -3.4909 3.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8622 -4.8085 2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 -4.8443 3.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 -5.4703 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0760 -4.3231 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 -4.3544 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 -3.7743 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 -3.8365 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 -3.9838 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -1.5497 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 -2.0664 -3.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 -2.0959 -2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 12 9 1 0 19 18 1 0 9 8 1 0 4 3 1 0 8 6 1 0 18 17 2 0 6 7 1 0 6 5 2 0 4 5 1 0 28 26 1 0 17 16 1 0 2 1 2 3 26 27 1 0 18 20 1 0 16 15 2 0 20 21 1 0 27 2 1 0 21 23 1 0 15 13 1 0 21 22 2 0 2 3 1 0 23 24 2 0 13 14 2 0 24 25 1 0 26 25 1 0 9 10 1 0 13 12 1 0 10 11 2 0 4 28 1 0 10 41 1 0 4 33 1 1 26 54 1 6 27 55 1 0 27 56 1 0 3 31 1 0 3 32 1 0 19 45 1 0 19 46 1 0 19 47 1 0 17 44 1 0 16 43 1 0 15 42 1 0 9 40 1 1 8 38 1 0 8 39 1 0 7 35 1 0 7 36 1 0 7 37 1 0 5 34 1 0 1 29 1 0 1 30 1 0 20 48 1 0 20 49 1 0 23 50 1 0 24 51 1 0 25 52 1 0 25 53 1 0 M END 3D SDF for NP0025453 (Dactylolide)Mrv1652306192119343D 56 57 0 0 0 0 999 V2000 0.0952 0.5216 -3.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 -0.1439 -2.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 0.5257 -1.6614 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9162 0.1089 -0.2845 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7694 0.6257 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 1.5175 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 1.8820 2.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 2.2589 1.9136 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0793 1.5039 2.5039 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6701 0.5192 3.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8903 -0.6890 3.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7981 0.8892 1.4318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 0.5032 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 0.7106 2.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 -0.1925 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 -1.3751 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5295 -2.1514 1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 -3.4972 1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9673 -4.1949 3.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 -4.4209 0.6381 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9317 -4.1677 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 -4.0002 -1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 -4.1433 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 -3.8169 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 -3.4599 -0.8598 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0382 -1.9434 -1.1099 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4993 -1.6355 -2.5477 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9369 -1.3232 -0.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 0.0086 -4.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 1.5948 -3.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 0.2006 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 1.6173 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 0.4555 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 0.1710 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 1.6786 3.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 1.3185 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 2.9466 2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 3.1483 2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 2.6527 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 2.2540 2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 0.9761 4.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 0.2696 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -1.8142 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7082 -1.5842 2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1774 -3.4909 3.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8622 -4.8085 2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 -4.8443 3.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 -5.4703 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0760 -4.3231 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 -4.3544 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 -3.7743 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 -3.8365 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 -3.9838 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -1.5497 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 -2.0664 -3.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 -2.0959 -2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 12 9 1 0 0 0 0 19 18 1 0 0 0 0 9 8 1 0 0 0 0 4 3 1 0 0 0 0 8 6 1 0 0 0 0 18 17 2 0 0 0 0 6 7 1 0 0 0 0 6 5 2 0 0 0 0 4 5 1 0 0 0 0 28 26 1 0 0 0 0 17 16 1 0 0 0 0 2 1 2 3 0 0 0 26 27 1 0 0 0 0 18 20 1 0 0 0 0 16 15 2 0 0 0 0 20 21 1 0 0 0 0 27 2 1 0 0 0 0 21 23 1 0 0 0 0 15 13 1 0 0 0 0 21 22 2 0 0 0 0 2 3 1 0 0 0 0 23 24 2 0 0 0 0 13 14 2 0 0 0 0 24 25 1 0 0 0 0 26 25 1 0 0 0 0 9 10 1 0 0 0 0 13 12 1 0 0 0 0 10 11 2 0 0 0 0 4 28 1 0 0 0 0 10 41 1 0 0 0 0 4 33 1 1 0 0 0 26 54 1 6 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 17 44 1 0 0 0 0 16 43 1 0 0 0 0 15 42 1 0 0 0 0 9 40 1 1 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 5 34 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > <DATABASE_ID> NP0025453 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])=C1C([H])([H])[C@@]2([H])O[C@@]([H])(C1([H])[H])C([H])([H])\C([H])=C([H])/C(=O)C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\C(=O)O[C@@]([H])(C([H])=O)C([H])([H])\C(=C2\[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C23H28O5/c1-16-6-4-9-23(26)28-22(15-24)14-18(3)13-21-12-17(2)11-20(27-21)8-5-7-19(25)10-16/h4-7,9,13,15,20-22H,2,8,10-12,14H2,1,3H3/b7-5-,9-4-,16-6-,18-13-/t20-,21-,22-/m1/s1 > <INCHI_KEY> JSRXONXXGPZPDD-QLJSCFGASA-N > <FORMULA> C23H28O5 > <MOLECULAR_WEIGHT> 384.472 > <EXACT_MASS> 384.193674002 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 56 > <JCHEM_AVERAGE_POLARIZABILITY> 41.54101895368223 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1R,2Z,5R,8Z,10Z,14Z,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde > <ALOGPS_LOGP> 3.18 > <JCHEM_LOGP> 3.645593705333333 > <ALOGPS_LOGS> -4.69 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 16.51766262440949 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.801658592176828 > <JCHEM_PKA_STRONGEST_BASIC> -4.129558287340003 > <JCHEM_POLAR_SURFACE_AREA> 69.67 > <JCHEM_REFRACTIVITY> 111.85379999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.85e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2Z,5R,8Z,10Z,14Z,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025453 (Dactylolide)RDKit 3D 56 57 0 0 0 0 0 0 0 0999 V2000 0.0952 0.5216 -3.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 -0.1439 -2.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 0.5257 -1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 0.1089 -0.2845 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7694 0.6257 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 1.5175 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 1.8820 2.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 2.2589 1.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 1.5039 2.5039 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6701 0.5192 3.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8903 -0.6890 3.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7981 0.8892 1.4318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 0.5032 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 0.7106 2.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 -0.1925 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 -1.3751 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5295 -2.1514 1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 -3.4972 1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9673 -4.1949 3.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 -4.4209 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 -4.1677 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 -4.0002 -1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 -4.1433 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 -3.8169 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 -3.4599 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 -1.9434 -1.1099 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4993 -1.6355 -2.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 -1.3232 -0.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 0.0086 -4.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 1.5948 -3.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 0.2006 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 1.6173 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 0.4555 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 0.1710 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 1.6786 3.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 1.3185 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 2.9466 2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 3.1483 2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 2.6527 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 2.2540 2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 0.9761 4.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 0.2696 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -1.8142 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7082 -1.5842 2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1774 -3.4909 3.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8622 -4.8085 2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 -4.8443 3.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 -5.4703 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0760 -4.3231 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 -4.3544 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 -3.7743 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 -3.8365 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 -3.9838 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -1.5497 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 -2.0664 -3.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 -2.0959 -2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 12 9 1 0 19 18 1 0 9 8 1 0 4 3 1 0 8 6 1 0 18 17 2 0 6 7 1 0 6 5 2 0 4 5 1 0 28 26 1 0 17 16 1 0 2 1 2 3 26 27 1 0 18 20 1 0 16 15 2 0 20 21 1 0 27 2 1 0 21 23 1 0 15 13 1 0 21 22 2 0 2 3 1 0 23 24 2 0 13 14 2 0 24 25 1 0 26 25 1 0 9 10 1 0 13 12 1 0 10 11 2 0 4 28 1 0 10 41 1 0 4 33 1 1 26 54 1 6 27 55 1 0 27 56 1 0 3 31 1 0 3 32 1 0 19 45 1 0 19 46 1 0 19 47 1 0 17 44 1 0 16 43 1 0 15 42 1 0 9 40 1 1 8 38 1 0 8 39 1 0 7 35 1 0 7 36 1 0 7 37 1 0 5 34 1 0 1 29 1 0 1 30 1 0 20 48 1 0 20 49 1 0 23 50 1 0 24 51 1 0 25 52 1 0 25 53 1 0 M END PDB for NP0025453 (Dactylolide)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 0.095 0.522 -3.772 0.00 0.00 C+0 HETATM 2 C UNK 0 0.650 -0.144 -2.748 0.00 0.00 C+0 HETATM 3 C UNK 0 1.462 0.526 -1.661 0.00 0.00 C+0 HETATM 4 C UNK 0 0.916 0.109 -0.285 0.00 0.00 C+0 HETATM 5 C UNK 0 1.769 0.626 0.841 0.00 0.00 C+0 HETATM 6 C UNK 0 1.453 1.518 1.803 0.00 0.00 C+0 HETATM 7 C UNK 0 2.481 1.882 2.846 0.00 0.00 C+0 HETATM 8 C UNK 0 0.131 2.259 1.914 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.079 1.504 2.504 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.670 0.519 3.597 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.890 -0.689 3.579 0.00 0.00 O+0 HETATM 12 O UNK 0 -1.798 0.889 1.432 0.00 0.00 O+0 HETATM 13 C UNK 0 -3.062 0.503 1.731 0.00 0.00 C+0 HETATM 14 O UNK 0 -3.661 0.711 2.771 0.00 0.00 O+0 HETATM 15 C UNK 0 -3.592 -0.193 0.544 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.222 -1.375 0.575 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.529 -2.151 1.755 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.601 -3.497 1.799 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.967 -4.195 3.083 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.290 -4.421 0.638 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.932 -4.168 -0.022 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.844 -4.000 -1.238 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.730 -4.143 0.870 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.479 -3.817 0.507 0.00 0.00 C+0 HETATM 25 C UNK 0 0.045 -3.460 -0.860 0.00 0.00 C+0 HETATM 26 C UNK 0 0.038 -1.943 -1.110 0.00 0.00 C+0 HETATM 27 C UNK 0 0.499 -1.636 -2.548 0.00 0.00 C+0 HETATM 28 O UNK 0 0.937 -1.323 -0.167 0.00 0.00 O+0 HETATM 29 H UNK 0 -0.490 0.009 -4.530 0.00 0.00 H+0 HETATM 30 H UNK 0 0.216 1.595 -3.885 0.00 0.00 H+0 HETATM 31 H UNK 0 2.505 0.201 -1.771 0.00 0.00 H+0 HETATM 32 H UNK 0 1.443 1.617 -1.762 0.00 0.00 H+0 HETATM 33 H UNK 0 -0.114 0.456 -0.186 0.00 0.00 H+0 HETATM 34 H UNK 0 2.760 0.171 0.864 0.00 0.00 H+0 HETATM 35 H UNK 0 2.099 1.679 3.851 0.00 0.00 H+0 HETATM 36 H UNK 0 3.413 1.319 2.729 0.00 0.00 H+0 HETATM 37 H UNK 0 2.728 2.947 2.777 0.00 0.00 H+0 HETATM 38 H UNK 0 0.302 3.148 2.536 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.133 2.653 0.923 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.731 2.254 2.972 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.166 0.976 4.465 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.359 0.270 -0.409 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.497 -1.814 -0.384 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.708 -1.584 2.669 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.177 -3.491 3.895 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.862 -4.809 2.936 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.149 -4.844 3.410 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.296 -5.470 0.957 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.076 -4.323 -0.120 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.924 -4.354 1.917 0.00 0.00 H+0 HETATM 51 H UNK 0 0.272 -3.774 1.296 0.00 0.00 H+0 HETATM 52 H UNK 0 1.074 -3.837 -0.917 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.508 -3.984 -1.645 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.974 -1.550 -0.945 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.206 -2.066 -3.268 0.00 0.00 H+0 HETATM 56 H UNK 0 1.479 -2.096 -2.729 0.00 0.00 H+0 CONECT 1 2 29 30 CONECT 2 1 27 3 CONECT 3 4 2 31 32 CONECT 4 3 5 28 33 CONECT 5 6 4 34 CONECT 6 8 7 5 CONECT 7 6 35 36 37 CONECT 8 9 6 38 39 CONECT 9 12 8 10 40 CONECT 10 9 11 41 CONECT 11 10 CONECT 12 9 13 CONECT 13 15 14 12 CONECT 14 13 CONECT 15 16 13 42 CONECT 16 17 15 43 CONECT 17 18 16 44 CONECT 18 19 17 20 CONECT 19 18 45 46 47 CONECT 20 18 21 48 49 CONECT 21 20 23 22 CONECT 22 21 CONECT 23 21 24 50 CONECT 24 23 25 51 CONECT 25 24 26 52 53 CONECT 26 28 27 25 54 CONECT 27 26 2 55 56 CONECT 28 26 4 CONECT 29 1 CONECT 30 1 CONECT 31 3 CONECT 32 3 CONECT 33 4 CONECT 34 5 CONECT 35 7 CONECT 36 7 CONECT 37 7 CONECT 38 8 CONECT 39 8 CONECT 40 9 CONECT 41 10 CONECT 42 15 CONECT 43 16 CONECT 44 17 CONECT 45 19 CONECT 46 19 CONECT 47 19 CONECT 48 20 CONECT 49 20 CONECT 50 23 CONECT 51 24 CONECT 52 25 CONECT 53 25 CONECT 54 26 CONECT 55 27 CONECT 56 27 MASTER 0 0 0 0 0 0 0 0 56 0 114 0 END SMILES for NP0025453 (Dactylolide)[H]C([H])=C1C([H])([H])[C@@]2([H])O[C@@]([H])(C1([H])[H])C([H])([H])\C([H])=C([H])/C(=O)C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\C(=O)O[C@@]([H])(C([H])=O)C([H])([H])\C(=C2\[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0025453 (Dactylolide)InChI=1S/C23H28O5/c1-16-6-4-9-23(26)28-22(15-24)14-18(3)13-21-12-17(2)11-20(27-21)8-5-7-19(25)10-16/h4-7,9,13,15,20-22H,2,8,10-12,14H2,1,3H3/b7-5-,9-4-,16-6-,18-13-/t20-,21-,22-/m1/s1 3D Structure for NP0025453 (Dactylolide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C23H28O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 384.4720 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 384.19367 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2Z,5R,8Z,10Z,14Z,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2Z,5R,8Z,10Z,14Z,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C([H])=C1C([H])([H])[C@@]2([H])O[C@@]([H])(C1([H])[H])C([H])([H])\C([H])=C([H])/C(=O)C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\C(=O)O[C@@]([H])(C([H])=O)C([H])([H])\C(=C2\[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C23H28O5/c1-16-6-4-9-23(26)28-22(15-24)14-18(3)13-21-12-17(2)11-20(27-21)8-5-7-19(25)10-16/h4-7,9,13,15,20-22H,2,8,10-12,14H2,1,3H3/b7-5-,9-4-,16-6-,18-13-/t20-,21-,22-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JSRXONXXGPZPDD-QLJSCFGASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 28282719 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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