Showing NP-Card for akaeolide (NP0042782)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:21:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042782 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | akaeolide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | akaeolide is found in Streptomyces. akaeolide was first documented in 2013 (Igarashi, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042782 (akaeolide)Mrv1652306212102213D 60 62 0 0 0 0 999 V2000 -1.3128 -3.8903 3.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0377 -3.2017 1.9730 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5605 -4.0352 0.7964 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4129 -3.3784 -0.5889 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3800 -2.2150 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 -1.9543 0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 -1.4788 -2.0839 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8288 -0.0309 -2.0382 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2536 0.9655 -1.0089 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8116 1.4828 -1.2083 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5565 1.9336 -2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 2.6384 -0.2336 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8681 2.2915 0.3585 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0221 2.8607 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 0.7714 0.3763 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0903 0.4136 -0.8585 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 -0.0901 0.6481 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9382 0.5800 1.5061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 -0.5354 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -1.8023 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -2.1788 -2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -2.9299 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 -3.1937 0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -3.7061 -0.7418 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0502 -2.7729 -0.9005 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0181 -2.3403 -2.2808 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 -1.6360 -2.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 -1.2270 -4.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -4.0295 3.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -4.8713 3.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 -3.2861 4.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -3.0460 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 -2.2118 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -5.0018 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 -4.2711 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 -4.1202 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 -2.0402 -2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7731 0.4126 -3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9051 -0.0945 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 0.5220 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9237 1.8365 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4317 2.3849 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 2.6731 -2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 1.0997 -3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 3.6264 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 2.6594 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 2.6884 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 3.9381 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 2.7188 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 2.3912 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 0.5171 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 -0.9607 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 -0.0651 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 0.2679 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -1.3119 -2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -2.6172 -3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 -2.9094 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 -4.1904 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -4.5007 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 -1.8909 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 7 1 0 0 0 0 7 5 1 0 0 0 0 19 17 1 0 0 0 0 4 3 1 0 0 0 0 15 16 1 0 0 0 0 3 2 1 0 0 0 0 15 13 1 0 0 0 0 2 1 1 0 0 0 0 13 12 1 0 0 0 0 25 24 1 0 0 0 0 12 10 1 0 0 0 0 7 8 1 0 0 0 0 4 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 22 24 1 0 0 0 0 22 20 1 0 0 0 0 20 21 1 0 0 0 0 17 15 1 0 0 0 0 17 18 1 0 0 0 0 10 16 1 0 0 0 0 13 14 1 0 0 0 0 23 22 2 0 0 0 0 10 11 1 6 0 0 0 20 19 2 0 0 0 0 5 6 2 0 0 0 0 27 28 2 0 0 0 0 19 54 1 0 0 0 0 17 52 1 1 0 0 0 15 51 1 1 0 0 0 13 47 1 1 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 4 36 1 6 0 0 0 25 60 1 1 0 0 0 7 37 1 6 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 24 58 1 0 0 0 0 24 59 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 18 53 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 M END 3D MOL for NP0042782 (akaeolide)RDKit 3D 60 62 0 0 0 0 0 0 0 0999 V2000 -1.3128 -3.8903 3.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0377 -3.2017 1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 -4.0352 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 -3.3784 -0.5889 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3800 -2.2150 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 -1.9543 0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 -1.4788 -2.0839 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8288 -0.0309 -2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 0.9655 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 1.4828 -1.2083 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5565 1.9336 -2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 2.6384 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 2.2915 0.3585 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0221 2.8607 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 0.7714 0.3763 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0903 0.4136 -0.8585 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 -0.0901 0.6481 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9382 0.5800 1.5061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 -0.5354 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -1.8023 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -2.1788 -2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -2.9299 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 -3.1937 0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -3.7061 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 -2.7729 -0.9005 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0181 -2.3403 -2.2808 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 -1.6360 -2.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 -1.2270 -4.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -4.0295 3.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -4.8713 3.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 -3.2861 4.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -3.0460 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 -2.2118 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -5.0018 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 -4.2711 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 -4.1202 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 -2.0402 -2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7731 0.4126 -3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9051 -0.0945 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 0.5220 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9237 1.8365 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4317 2.3849 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 2.6731 -2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 1.0997 -3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 3.6264 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 2.6594 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 2.6884 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 3.9381 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 2.7188 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 2.3912 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 0.5171 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 -0.9607 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 -0.0651 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 0.2679 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -1.3119 -2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -2.6172 -3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 -2.9094 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 -4.1904 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -4.5007 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 -1.8909 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 25 26 1 0 26 27 1 0 27 7 1 0 7 5 1 0 19 17 1 0 4 3 1 0 15 16 1 0 3 2 1 0 15 13 1 0 2 1 1 0 13 12 1 0 25 24 1 0 12 10 1 0 7 8 1 0 4 25 1 0 8 9 1 0 9 10 1 0 22 24 1 0 22 20 1 0 20 21 1 0 17 15 1 0 17 18 1 0 10 16 1 0 13 14 1 0 23 22 2 0 10 11 1 6 20 19 2 0 5 6 2 0 27 28 2 0 19 54 1 0 17 52 1 1 15 51 1 1 13 47 1 1 12 45 1 0 12 46 1 0 4 36 1 6 25 60 1 1 7 37 1 6 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 24 58 1 0 24 59 1 0 8 38 1 0 8 39 1 0 9 40 1 0 9 41 1 0 21 55 1 0 21 56 1 0 21 57 1 0 18 53 1 0 14 48 1 0 14 49 1 0 14 50 1 0 11 42 1 0 11 43 1 0 11 44 1 0 M END 3D SDF for NP0042782 (akaeolide)Mrv1652306212102213D 60 62 0 0 0 0 999 V2000 -1.3128 -3.8903 3.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0377 -3.2017 1.9730 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5605 -4.0352 0.7964 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4129 -3.3784 -0.5889 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3800 -2.2150 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 -1.9543 0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 -1.4788 -2.0839 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8288 -0.0309 -2.0382 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2536 0.9655 -1.0089 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8116 1.4828 -1.2083 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5565 1.9336 -2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 2.6384 -0.2336 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8681 2.2915 0.3585 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0221 2.8607 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 0.7714 0.3763 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0903 0.4136 -0.8585 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 -0.0901 0.6481 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9382 0.5800 1.5061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 -0.5354 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -1.8023 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -2.1788 -2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -2.9299 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 -3.1937 0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -3.7061 -0.7418 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0502 -2.7729 -0.9005 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0181 -2.3403 -2.2808 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 -1.6360 -2.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 -1.2270 -4.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -4.0295 3.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -4.8713 3.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 -3.2861 4.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -3.0460 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 -2.2118 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -5.0018 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 -4.2711 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 -4.1202 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 -2.0402 -2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7731 0.4126 -3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9051 -0.0945 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 0.5220 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9237 1.8365 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4317 2.3849 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 2.6731 -2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 1.0997 -3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 3.6264 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 2.6594 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 2.6884 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 3.9381 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 2.7188 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 2.3912 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 0.5171 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 -0.9607 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 -0.0651 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 0.2679 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -1.3119 -2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -2.6172 -3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 -2.9094 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 -4.1904 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -4.5007 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 -1.8909 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 7 1 0 0 0 0 7 5 1 0 0 0 0 19 17 1 0 0 0 0 4 3 1 0 0 0 0 15 16 1 0 0 0 0 3 2 1 0 0 0 0 15 13 1 0 0 0 0 2 1 1 0 0 0 0 13 12 1 0 0 0 0 25 24 1 0 0 0 0 12 10 1 0 0 0 0 7 8 1 0 0 0 0 4 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 22 24 1 0 0 0 0 22 20 1 0 0 0 0 20 21 1 0 0 0 0 17 15 1 0 0 0 0 17 18 1 0 0 0 0 10 16 1 0 0 0 0 13 14 1 0 0 0 0 23 22 2 0 0 0 0 10 11 1 6 0 0 0 20 19 2 0 0 0 0 5 6 2 0 0 0 0 27 28 2 0 0 0 0 19 54 1 0 0 0 0 17 52 1 1 0 0 0 15 51 1 1 0 0 0 13 47 1 1 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 4 36 1 6 0 0 0 25 60 1 1 0 0 0 7 37 1 6 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 24 58 1 0 0 0 0 24 59 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 18 53 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 M END > <DATABASE_ID> NP0042782 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])\C([H])=C(/C(=O)C([H])([H])[C@@]2([H])OC(=O)[C@@]([H])(C(=O)[C@]2([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[C@]1([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C22H32O6/c1-5-6-14-18-10-16(23)12(2)9-17(24)20-13(3)11-22(4,28-20)8-7-15(19(14)25)21(26)27-18/h9,13-15,17-18,20,24H,5-8,10-11H2,1-4H3/b12-9-/t13-,14+,15+,17+,18+,20+,22-/m0/s1 > <INCHI_KEY> OCWVRBPZJAHHBB-GCNQQQGSSA-N > <FORMULA> C22H32O6 > <MOLECULAR_WEIGHT> 392.492 > <EXACT_MASS> 392.21988875 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 60 > <JCHEM_AVERAGE_POLARIZABILITY> 41.32783305457159 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1R,4S,6S,7R,8R,9Z,13R,17R)-8-hydroxy-4,6,10-trimethyl-17-propyl-14,18-dioxatricyclo[11.2.2.1^{4,7}]octadec-9-ene-11,15,16-trione > <ALOGPS_LOGP> 2.06 > <JCHEM_LOGP> 3.5746583726666668 > <ALOGPS_LOGS> -3.51 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.76344677857847 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.479601649769549 > <JCHEM_PKA_STRONGEST_BASIC> -3.3396405099851716 > <JCHEM_POLAR_SURFACE_AREA> 89.9 > <JCHEM_REFRACTIVITY> 103.83189999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.22e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,4S,6S,7R,8R,9Z,13R,17R)-8-hydroxy-4,6,10-trimethyl-17-propyl-14,18-dioxatricyclo[11.2.2.1^{4,7}]octadec-9-ene-11,15,16-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042782 (akaeolide)RDKit 3D 60 62 0 0 0 0 0 0 0 0999 V2000 -1.3128 -3.8903 3.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0377 -3.2017 1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 -4.0352 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 -3.3784 -0.5889 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3800 -2.2150 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 -1.9543 0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 -1.4788 -2.0839 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8288 -0.0309 -2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 0.9655 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 1.4828 -1.2083 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5565 1.9336 -2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 2.6384 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 2.2915 0.3585 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0221 2.8607 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 0.7714 0.3763 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0903 0.4136 -0.8585 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 -0.0901 0.6481 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9382 0.5800 1.5061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 -0.5354 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -1.8023 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -2.1788 -2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -2.9299 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 -3.1937 0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -3.7061 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 -2.7729 -0.9005 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0181 -2.3403 -2.2808 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 -1.6360 -2.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 -1.2270 -4.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -4.0295 3.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -4.8713 3.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 -3.2861 4.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -3.0460 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 -2.2118 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -5.0018 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 -4.2711 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 -4.1202 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 -2.0402 -2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7731 0.4126 -3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9051 -0.0945 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 0.5220 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9237 1.8365 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4317 2.3849 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 2.6731 -2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 1.0997 -3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 3.6264 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 2.6594 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 2.6884 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 3.9381 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 2.7188 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 2.3912 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 0.5171 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 -0.9607 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 -0.0651 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 0.2679 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -1.3119 -2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -2.6172 -3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 -2.9094 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 -4.1904 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -4.5007 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 -1.8909 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 25 26 1 0 26 27 1 0 27 7 1 0 7 5 1 0 19 17 1 0 4 3 1 0 15 16 1 0 3 2 1 0 15 13 1 0 2 1 1 0 13 12 1 0 25 24 1 0 12 10 1 0 7 8 1 0 4 25 1 0 8 9 1 0 9 10 1 0 22 24 1 0 22 20 1 0 20 21 1 0 17 15 1 0 17 18 1 0 10 16 1 0 13 14 1 0 23 22 2 0 10 11 1 6 20 19 2 0 5 6 2 0 27 28 2 0 19 54 1 0 17 52 1 1 15 51 1 1 13 47 1 1 12 45 1 0 12 46 1 0 4 36 1 6 25 60 1 1 7 37 1 6 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 24 58 1 0 24 59 1 0 8 38 1 0 8 39 1 0 9 40 1 0 9 41 1 0 21 55 1 0 21 56 1 0 21 57 1 0 18 53 1 0 14 48 1 0 14 49 1 0 14 50 1 0 11 42 1 0 11 43 1 0 11 44 1 0 M END PDB for NP0042782 (akaeolide)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 -1.313 -3.890 3.302 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.038 -3.202 1.973 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.561 -4.035 0.796 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.413 -3.378 -0.589 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.380 -2.215 -0.769 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.253 -1.954 0.059 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.304 -1.479 -2.084 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.829 -0.031 -2.038 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.254 0.966 -1.009 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.812 1.483 -1.208 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.557 1.934 -2.649 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.495 2.638 -0.234 0.00 0.00 C+0 HETATM 13 C UNK 0 0.868 2.292 0.359 0.00 0.00 C+0 HETATM 14 C UNK 0 2.022 2.861 -0.462 0.00 0.00 C+0 HETATM 15 C UNK 0 0.764 0.771 0.376 0.00 0.00 C+0 HETATM 16 O UNK 0 0.090 0.414 -0.859 0.00 0.00 O+0 HETATM 17 C UNK 0 2.023 -0.090 0.648 0.00 0.00 C+0 HETATM 18 O UNK 0 2.938 0.580 1.506 0.00 0.00 O+0 HETATM 19 C UNK 0 2.763 -0.535 -0.587 0.00 0.00 C+0 HETATM 20 C UNK 0 2.896 -1.802 -1.029 0.00 0.00 C+0 HETATM 21 C UNK 0 3.588 -2.179 -2.299 0.00 0.00 C+0 HETATM 22 C UNK 0 2.350 -2.930 -0.216 0.00 0.00 C+0 HETATM 23 O UNK 0 2.861 -3.194 0.872 0.00 0.00 O+0 HETATM 24 C UNK 0 1.154 -3.706 -0.742 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.050 -2.773 -0.901 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.018 -2.340 -2.281 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.019 -1.636 -2.849 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.903 -1.227 -4.002 0.00 0.00 O+0 HETATM 29 H UNK 0 -2.388 -4.029 3.456 0.00 0.00 H+0 HETATM 30 H UNK 0 -0.829 -4.871 3.342 0.00 0.00 H+0 HETATM 31 H UNK 0 -0.926 -3.286 4.128 0.00 0.00 H+0 HETATM 32 H UNK 0 0.042 -3.046 1.882 0.00 0.00 H+0 HETATM 33 H UNK 0 -1.506 -2.212 1.984 0.00 0.00 H+0 HETATM 34 H UNK 0 -1.042 -5.002 0.790 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.619 -4.271 0.969 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.686 -4.120 -1.351 0.00 0.00 H+0 HETATM 37 H UNK 0 -3.020 -2.040 -2.707 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.773 0.413 -3.039 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.905 -0.095 -1.821 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.341 0.522 -0.010 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.924 1.837 -1.016 0.00 0.00 H+0 HETATM 42 H UNK 0 0.432 2.385 -2.767 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.298 2.673 -2.969 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.573 1.100 -3.350 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.528 3.626 -0.705 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.232 2.659 0.580 0.00 0.00 H+0 HETATM 47 H UNK 0 0.953 2.688 1.377 0.00 0.00 H+0 HETATM 48 H UNK 0 1.895 3.938 -0.611 0.00 0.00 H+0 HETATM 49 H UNK 0 2.975 2.719 0.057 0.00 0.00 H+0 HETATM 50 H UNK 0 2.114 2.391 -1.443 0.00 0.00 H+0 HETATM 51 H UNK 0 0.055 0.517 1.180 0.00 0.00 H+0 HETATM 52 H UNK 0 1.674 -0.961 1.212 0.00 0.00 H+0 HETATM 53 H UNK 0 3.640 -0.065 1.710 0.00 0.00 H+0 HETATM 54 H UNK 0 3.183 0.268 -1.188 0.00 0.00 H+0 HETATM 55 H UNK 0 4.051 -1.312 -2.782 0.00 0.00 H+0 HETATM 56 H UNK 0 2.881 -2.617 -3.010 0.00 0.00 H+0 HETATM 57 H UNK 0 4.379 -2.909 -2.101 0.00 0.00 H+0 HETATM 58 H UNK 0 1.437 -4.190 -1.683 0.00 0.00 H+0 HETATM 59 H UNK 0 0.963 -4.501 -0.015 0.00 0.00 H+0 HETATM 60 H UNK 0 0.085 -1.891 -0.275 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 25 36 CONECT 5 4 7 6 CONECT 6 5 CONECT 7 27 5 8 37 CONECT 8 7 9 38 39 CONECT 9 8 10 40 41 CONECT 10 12 9 16 11 CONECT 11 10 42 43 44 CONECT 12 13 10 45 46 CONECT 13 15 12 14 47 CONECT 14 13 48 49 50 CONECT 15 16 13 17 51 CONECT 16 15 10 CONECT 17 19 15 18 52 CONECT 18 17 53 CONECT 19 17 20 54 CONECT 20 22 21 19 CONECT 21 20 55 56 57 CONECT 22 24 20 23 CONECT 23 22 CONECT 24 25 22 58 59 CONECT 25 26 24 4 60 CONECT 26 25 27 CONECT 27 26 7 28 CONECT 28 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 7 CONECT 38 8 CONECT 39 8 CONECT 40 9 CONECT 41 9 CONECT 42 11 CONECT 43 11 CONECT 44 11 CONECT 45 12 CONECT 46 12 CONECT 47 13 CONECT 48 14 CONECT 49 14 CONECT 50 14 CONECT 51 15 CONECT 52 17 CONECT 53 18 CONECT 54 19 CONECT 55 21 CONECT 56 21 CONECT 57 21 CONECT 58 24 CONECT 59 24 CONECT 60 25 MASTER 0 0 0 0 0 0 0 0 60 0 124 0 END SMILES for NP0042782 (akaeolide)[H]O[C@]1([H])\C([H])=C(/C(=O)C([H])([H])[C@@]2([H])OC(=O)[C@@]([H])(C(=O)[C@]2([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[C@]1([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0042782 (akaeolide)InChI=1S/C22H32O6/c1-5-6-14-18-10-16(23)12(2)9-17(24)20-13(3)11-22(4,28-20)8-7-15(19(14)25)21(26)27-18/h9,13-15,17-18,20,24H,5-8,10-11H2,1-4H3/b12-9-/t13-,14+,15+,17+,18+,20+,22-/m0/s1 3D Structure for NP0042782 (akaeolide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C22H32O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 392.4920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 392.21989 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,4S,6S,7R,8R,9Z,13R,17R)-8-hydroxy-4,6,10-trimethyl-17-propyl-14,18-dioxatricyclo[11.2.2.1^{4,7}]octadec-9-ene-11,15,16-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,4S,6S,7R,8R,9Z,13R,17R)-8-hydroxy-4,6,10-trimethyl-17-propyl-14,18-dioxatricyclo[11.2.2.1^{4,7}]octadec-9-ene-11,15,16-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])\C([H])=C(/C(=O)C([H])([H])[C@@]2([H])OC(=O)[C@@]([H])(C(=O)[C@]2([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[C@]1([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C22H32O6/c1-5-6-14-18-10-16(23)12(2)9-17(24)20-13(3)11-22(4,28-20)8-7-15(19(14)25)21(26)27-18/h9,13-15,17-18,20,24H,5-8,10-11H2,1-4H3/b12-9-/t13-,14+,15+,17+,18+,20+,22-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OCWVRBPZJAHHBB-GCNQQQGSSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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