Showing NP-Card for cephaloziellin C (NP0043652)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:59:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043652 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | cephaloziellin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | cephaloziellin C is found in Cephaloziella kiaeri. It was first documented in 2013 (Li, R. -J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043652 (cephaloziellin C)Mrv1652306212102593D 51 54 0 0 0 0 999 V2000 -1.1293 -0.9587 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -0.6499 -0.7482 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0675 -0.6039 -0.9677 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8264 -0.5466 0.3513 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1890 -0.1574 0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 1.1755 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 1.8446 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 1.6400 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 2.9131 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 3.2738 1.8002 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4691 2.0828 2.1601 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2143 0.7584 1.3778 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9598 0.6468 -0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7250 1.8938 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 0.5923 0.1885 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0846 -0.6125 0.9638 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5777 -0.6296 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 0.2558 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7877 -0.2540 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8488 0.2968 0.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6310 -1.4322 1.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2521 -1.7537 1.7988 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7994 -1.8214 3.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 0.4544 1.3804 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7670 -0.0087 2.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -0.1901 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 -1.9085 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -1.0655 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 -1.5089 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 0.2261 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -1.5019 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 -1.5575 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 3.7208 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 3.8786 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 3.9278 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 2.3978 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 1.8723 3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 -0.0354 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 2.0942 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 1.7856 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 2.7911 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8487 1.5105 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0097 0.6269 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 -0.6349 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 -1.5415 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3568 1.1833 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -2.7093 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2595 -2.5860 3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 0.7608 3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -0.9056 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 -0.2607 2.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 12 24 1 0 0 0 0 18 17 2 0 0 0 0 17 22 1 0 0 0 0 22 21 1 0 0 0 0 16 15 1 0 0 0 0 13 15 1 1 0 0 0 12 13 1 0 0 0 0 24 4 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 13 1 0 0 0 0 10 9 1 0 0 0 0 8 6 1 0 0 0 0 21 19 1 0 0 0 0 4 5 1 0 0 0 0 19 18 1 0 0 0 0 2 1 1 0 0 0 0 13 14 1 0 0 0 0 24 25 1 1 0 0 0 12 38 1 1 0 0 0 6 5 1 0 0 0 0 10 11 1 0 0 0 0 6 7 2 0 0 0 0 16 17 1 0 0 0 0 9 8 2 0 0 0 0 19 20 2 0 0 0 0 8 24 1 0 0 0 0 22 23 1 0 0 0 0 18 46 1 0 0 0 0 22 47 1 6 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 9 33 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 4 32 1 1 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 2 29 1 1 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 23 48 1 0 0 0 0 M END 3D MOL for NP0043652 (cephaloziellin C)RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 -1.1293 -0.9587 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -0.6499 -0.7482 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0675 -0.6039 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 -0.5466 0.3513 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1890 -0.1574 0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 1.1755 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 1.8446 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 1.6400 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 2.9131 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 3.2738 1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 2.0828 2.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.7584 1.3778 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9598 0.6468 -0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7250 1.8938 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 0.5923 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0846 -0.6125 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5777 -0.6296 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 0.2558 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7877 -0.2540 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8488 0.2968 0.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6310 -1.4322 1.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2521 -1.7537 1.7988 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7994 -1.8214 3.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 0.4544 1.3804 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7670 -0.0087 2.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -0.1901 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 -1.9085 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -1.0655 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 -1.5089 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 0.2261 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -1.5019 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 -1.5575 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 3.7208 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 3.8786 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 3.9278 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 2.3978 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 1.8723 3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 -0.0354 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 2.0942 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 1.7856 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 2.7911 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8487 1.5105 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0097 0.6269 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 -0.6349 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 -1.5415 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3568 1.1833 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -2.7093 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2595 -2.5860 3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 0.7608 3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -0.9056 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 -0.2607 2.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 12 24 1 0 18 17 2 0 17 22 1 0 22 21 1 0 16 15 1 0 13 15 1 1 12 13 1 0 24 4 1 0 4 3 1 0 3 2 1 0 2 13 1 0 10 9 1 0 8 6 1 0 21 19 1 0 4 5 1 0 19 18 1 0 2 1 1 0 13 14 1 0 24 25 1 1 12 38 1 1 6 5 1 0 10 11 1 0 6 7 2 0 16 17 1 0 9 8 2 0 19 20 2 0 8 24 1 0 22 23 1 0 18 46 1 0 22 47 1 6 14 39 1 0 14 40 1 0 14 41 1 0 16 44 1 0 16 45 1 0 15 42 1 0 15 43 1 0 10 34 1 0 10 35 1 0 9 33 1 0 11 36 1 0 11 37 1 0 4 32 1 1 3 30 1 0 3 31 1 0 2 29 1 1 1 26 1 0 1 27 1 0 1 28 1 0 25 49 1 0 25 50 1 0 25 51 1 0 23 48 1 0 M END 3D SDF for NP0043652 (cephaloziellin C)Mrv1652306212102593D 51 54 0 0 0 0 999 V2000 -1.1293 -0.9587 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -0.6499 -0.7482 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0675 -0.6039 -0.9677 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8264 -0.5466 0.3513 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1890 -0.1574 0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 1.1755 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 1.8446 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 1.6400 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 2.9131 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 3.2738 1.8002 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4691 2.0828 2.1601 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2143 0.7584 1.3778 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9598 0.6468 -0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7250 1.8938 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 0.5923 0.1885 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0846 -0.6125 0.9638 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5777 -0.6296 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 0.2558 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7877 -0.2540 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8488 0.2968 0.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6310 -1.4322 1.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2521 -1.7537 1.7988 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7994 -1.8214 3.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 0.4544 1.3804 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7670 -0.0087 2.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -0.1901 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 -1.9085 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -1.0655 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 -1.5089 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 0.2261 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -1.5019 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 -1.5575 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 3.7208 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 3.8786 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 3.9278 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 2.3978 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 1.8723 3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 -0.0354 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 2.0942 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 1.7856 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 2.7911 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8487 1.5105 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0097 0.6269 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 -0.6349 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 -1.5415 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3568 1.1833 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -2.7093 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2595 -2.5860 3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 0.7608 3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -0.9056 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 -0.2607 2.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 12 24 1 0 0 0 0 18 17 2 0 0 0 0 17 22 1 0 0 0 0 22 21 1 0 0 0 0 16 15 1 0 0 0 0 13 15 1 1 0 0 0 12 13 1 0 0 0 0 24 4 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 13 1 0 0 0 0 10 9 1 0 0 0 0 8 6 1 0 0 0 0 21 19 1 0 0 0 0 4 5 1 0 0 0 0 19 18 1 0 0 0 0 2 1 1 0 0 0 0 13 14 1 0 0 0 0 24 25 1 1 0 0 0 12 38 1 1 0 0 0 6 5 1 0 0 0 0 10 11 1 0 0 0 0 6 7 2 0 0 0 0 16 17 1 0 0 0 0 9 8 2 0 0 0 0 19 20 2 0 0 0 0 8 24 1 0 0 0 0 22 23 1 0 0 0 0 18 46 1 0 0 0 0 22 47 1 6 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 9 33 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 4 32 1 1 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 2 29 1 1 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 23 48 1 0 0 0 0 M END > <DATABASE_ID> NP0043652 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])OC(=O)C([H])=C1C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)C3=C([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]23C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C20H26O5/c1-11-9-15-20(3)13(18(23)24-15)5-4-6-14(20)19(11,2)8-7-12-10-16(21)25-17(12)22/h5,10-11,14-15,17,22H,4,6-9H2,1-3H3/t11-,14-,15+,17-,19+,20-/m0/s1 > <INCHI_KEY> CGGIKWKZJNRBAP-WCAORFJZSA-N > <FORMULA> C20H26O5 > <MOLECULAR_WEIGHT> 346.423 > <EXACT_MASS> 346.178023937 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 51 > <JCHEM_AVERAGE_POLARIZABILITY> 36.8675736776419 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1R,8S,9R,10S,12R)-9-{2-[(2S)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]ethyl}-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodec-4-en-3-one > <ALOGPS_LOGP> 3.55 > <JCHEM_LOGP> 3.5331466636666677 > <ALOGPS_LOGS> -4.26 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.790658110479855 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.284319352429324 > <JCHEM_PKA_STRONGEST_BASIC> -4.271552176692421 > <JCHEM_POLAR_SURFACE_AREA> 72.83000000000001 > <JCHEM_REFRACTIVITY> 92.04659999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.91e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,8S,9R,10S,12R)-9-{2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl}-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodec-4-en-3-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043652 (cephaloziellin C)RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 -1.1293 -0.9587 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -0.6499 -0.7482 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0675 -0.6039 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 -0.5466 0.3513 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1890 -0.1574 0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 1.1755 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 1.8446 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 1.6400 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 2.9131 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 3.2738 1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 2.0828 2.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.7584 1.3778 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9598 0.6468 -0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7250 1.8938 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 0.5923 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0846 -0.6125 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5777 -0.6296 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 0.2558 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7877 -0.2540 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8488 0.2968 0.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6310 -1.4322 1.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2521 -1.7537 1.7988 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7994 -1.8214 3.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 0.4544 1.3804 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7670 -0.0087 2.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -0.1901 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 -1.9085 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -1.0655 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 -1.5089 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 0.2261 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -1.5019 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 -1.5575 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 3.7208 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 3.8786 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 3.9278 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 2.3978 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 1.8723 3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 -0.0354 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 2.0942 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 1.7856 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 2.7911 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8487 1.5105 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0097 0.6269 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 -0.6349 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 -1.5415 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3568 1.1833 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -2.7093 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2595 -2.5860 3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 0.7608 3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -0.9056 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 -0.2607 2.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 12 24 1 0 18 17 2 0 17 22 1 0 22 21 1 0 16 15 1 0 13 15 1 1 12 13 1 0 24 4 1 0 4 3 1 0 3 2 1 0 2 13 1 0 10 9 1 0 8 6 1 0 21 19 1 0 4 5 1 0 19 18 1 0 2 1 1 0 13 14 1 0 24 25 1 1 12 38 1 1 6 5 1 0 10 11 1 0 6 7 2 0 16 17 1 0 9 8 2 0 19 20 2 0 8 24 1 0 22 23 1 0 18 46 1 0 22 47 1 6 14 39 1 0 14 40 1 0 14 41 1 0 16 44 1 0 16 45 1 0 15 42 1 0 15 43 1 0 10 34 1 0 10 35 1 0 9 33 1 0 11 36 1 0 11 37 1 0 4 32 1 1 3 30 1 0 3 31 1 0 2 29 1 1 1 26 1 0 1 27 1 0 1 28 1 0 25 49 1 0 25 50 1 0 25 51 1 0 23 48 1 0 M END PDB for NP0043652 (cephaloziellin C)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 -1.129 -0.959 -2.090 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.448 -0.650 -0.748 0.00 0.00 C+0 HETATM 3 C UNK 0 1.067 -0.604 -0.968 0.00 0.00 C+0 HETATM 4 C UNK 0 1.826 -0.547 0.351 0.00 0.00 C+0 HETATM 5 O UNK 0 3.189 -0.157 0.077 0.00 0.00 O+0 HETATM 6 C UNK 0 3.354 1.176 0.325 0.00 0.00 C+0 HETATM 7 O UNK 0 4.329 1.845 0.043 0.00 0.00 O+0 HETATM 8 C UNK 0 2.130 1.640 1.008 0.00 0.00 C+0 HETATM 9 C UNK 0 1.772 2.913 1.204 0.00 0.00 C+0 HETATM 10 C UNK 0 0.444 3.274 1.800 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.469 2.083 2.160 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.214 0.758 1.378 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.960 0.647 -0.021 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.725 1.894 -0.912 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.522 0.592 0.189 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.085 -0.613 0.964 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.578 -0.630 1.109 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.483 0.256 0.695 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.788 -0.254 1.109 0.00 0.00 C+0 HETATM 20 O UNK 0 -7.849 0.297 0.881 0.00 0.00 O+0 HETATM 21 O UNK 0 -6.631 -1.432 1.765 0.00 0.00 O+0 HETATM 22 C UNK 0 -5.252 -1.754 1.799 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.799 -1.821 3.132 0.00 0.00 O+0 HETATM 24 C UNK 0 1.314 0.454 1.380 0.00 0.00 C+0 HETATM 25 C UNK 0 1.767 -0.009 2.791 0.00 0.00 C+0 HETATM 26 H UNK 0 -0.927 -0.190 -2.841 0.00 0.00 H+0 HETATM 27 H UNK 0 -0.758 -1.909 -2.492 0.00 0.00 H+0 HETATM 28 H UNK 0 -2.212 -1.065 -1.985 0.00 0.00 H+0 HETATM 29 H UNK 0 -0.648 -1.509 -0.093 0.00 0.00 H+0 HETATM 30 H UNK 0 1.352 0.226 -1.625 0.00 0.00 H+0 HETATM 31 H UNK 0 1.399 -1.502 -1.507 0.00 0.00 H+0 HETATM 32 H UNK 0 1.852 -1.558 0.778 0.00 0.00 H+0 HETATM 33 H UNK 0 2.428 3.721 0.885 0.00 0.00 H+0 HETATM 34 H UNK 0 0.610 3.879 2.700 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.078 3.928 1.093 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.515 2.398 2.091 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.323 1.872 3.228 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.657 -0.035 1.992 0.00 0.00 H+0 HETATM 39 H UNK 0 0.331 2.094 -1.100 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.208 1.786 -1.889 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.165 2.791 -0.466 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.849 1.510 0.692 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.010 0.627 -0.795 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.656 -0.635 1.970 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.792 -1.542 0.464 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.357 1.183 0.167 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.079 -2.709 1.293 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.260 -2.586 3.517 0.00 0.00 H+0 HETATM 49 H UNK 0 1.605 0.761 3.553 0.00 0.00 H+0 HETATM 50 H UNK 0 1.217 -0.906 3.098 0.00 0.00 H+0 HETATM 51 H UNK 0 2.834 -0.261 2.818 0.00 0.00 H+0 CONECT 1 2 26 27 28 CONECT 2 3 13 1 29 CONECT 3 4 2 30 31 CONECT 4 24 3 5 32 CONECT 5 4 6 CONECT 6 8 5 7 CONECT 7 6 CONECT 8 6 9 24 CONECT 9 10 8 33 CONECT 10 9 11 34 35 CONECT 11 12 10 36 37 CONECT 12 11 24 13 38 CONECT 13 15 12 2 14 CONECT 14 13 39 40 41 CONECT 15 16 13 42 43 CONECT 16 15 17 44 45 CONECT 17 18 22 16 CONECT 18 17 19 46 CONECT 19 21 18 20 CONECT 20 19 CONECT 21 22 19 CONECT 22 17 21 23 47 CONECT 23 22 48 CONECT 24 12 4 25 8 CONECT 25 24 49 50 51 CONECT 26 1 CONECT 27 1 CONECT 28 1 CONECT 29 2 CONECT 30 3 CONECT 31 3 CONECT 32 4 CONECT 33 9 CONECT 34 10 CONECT 35 10 CONECT 36 11 CONECT 37 11 CONECT 38 12 CONECT 39 14 CONECT 40 14 CONECT 41 14 CONECT 42 15 CONECT 43 15 CONECT 44 16 CONECT 45 16 CONECT 46 18 CONECT 47 22 CONECT 48 23 CONECT 49 25 CONECT 50 25 CONECT 51 25 MASTER 0 0 0 0 0 0 0 0 51 0 108 0 END SMILES for NP0043652 (cephaloziellin C)[H]O[C@@]1([H])OC(=O)C([H])=C1C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)C3=C([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]23C([H])([H])[H] INCHI for NP0043652 (cephaloziellin C)InChI=1S/C20H26O5/c1-11-9-15-20(3)13(18(23)24-15)5-4-6-14(20)19(11,2)8-7-12-10-16(21)25-17(12)22/h5,10-11,14-15,17,22H,4,6-9H2,1-3H3/t11-,14-,15+,17-,19+,20-/m0/s1 3D Structure for NP0043652 (cephaloziellin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H26O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 346.4230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 346.17802 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,8S,9R,10S,12R)-9-{2-[(2S)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]ethyl}-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodec-4-en-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,8S,9R,10S,12R)-9-{2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl}-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodec-4-en-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])OC(=O)C([H])=C1C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)C3=C([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]23C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H26O5/c1-11-9-15-20(3)13(18(23)24-15)5-4-6-14(20)19(11,2)8-7-12-10-16(21)25-17(12)22/h5,10-11,14-15,17,22H,4,6-9H2,1-3H3/t11-,14-,15+,17-,19+,20-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CGGIKWKZJNRBAP-WCAORFJZSA-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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