Showing NP-Card for Ophiobolin R (NP0012028)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:32:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:10:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0012028 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ophiobolin R | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ophiobolin R is found in [Ulocladium] sp. Based on a literature review very few articles have been published on Ophiobolin R. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0012028 (Ophiobolin R)Mrv1652306242117013D 68 70 0 0 0 0 999 V2000 -4.8818 -3.5056 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 -2.3770 0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5632 -1.2795 -0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4486 -0.6594 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5088 -0.0368 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 0.6275 0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5206 2.0744 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 -0.0277 -0.0990 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1022 0.0634 -1.5862 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6236 0.1660 -1.7976 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0250 0.9829 -0.6143 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4939 2.4073 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 1.1728 -0.3188 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4353 0.2361 0.0326 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1000 -0.6228 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -0.6345 -2.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8644 -1.4559 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 -1.1569 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6015 -1.3189 2.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 -0.6911 1.1992 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7559 0.0129 2.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 0.1189 3.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1316 0.7454 4.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 0.6164 2.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 0.9310 1.7893 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1991 0.3177 0.4603 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6714 -0.2863 -0.6646 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7024 -0.9968 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1272 0.8653 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2519 0.1716 0.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4225 -3.4796 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 -3.6079 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2598 -4.3861 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1971 -1.6039 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -0.7354 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 0.0418 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 0.3590 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 2.2908 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 2.7158 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4184 2.5045 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3674 -1.1349 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 -0.8885 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 0.8438 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 -0.8416 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 0.6693 -2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 2.4183 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 2.9323 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 3.0399 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 1.7832 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 1.9868 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 0.9011 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 0.3583 -2.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 -0.8293 -2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3455 -1.4524 -2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5363 -2.2470 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 -1.6609 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -0.2743 3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 1.0570 3.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 2.0254 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 0.5053 2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 -0.6843 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1062 -1.8503 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5218 -0.3112 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2201 -1.4406 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6248 0.5089 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4341 1.5037 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 1.4807 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8165 1.0422 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 21 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 3 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 1 0 0 0 26 8 1 0 0 0 0 26 11 1 0 0 0 0 20 14 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 6 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 1 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 6 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 1 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 20 56 1 6 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 1 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 M END 3D MOL for NP0012028 (Ophiobolin R)RDKit 3D 68 70 0 0 0 0 0 0 0 0999 V2000 -4.8818 -3.5056 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 -2.3770 0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5632 -1.2795 -0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4486 -0.6594 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5088 -0.0368 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 0.6275 0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5206 2.0744 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 -0.0277 -0.0990 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1022 0.0634 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 0.1660 -1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 0.9829 -0.6143 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4939 2.4073 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 1.1728 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 0.2361 0.0326 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1000 -0.6228 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -0.6345 -2.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8644 -1.4559 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 -1.1569 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6015 -1.3189 2.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 -0.6911 1.1992 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7559 0.0129 2.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 0.1189 3.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1316 0.7454 4.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 0.6164 2.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 0.9310 1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 0.3177 0.4603 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6714 -0.2863 -0.6646 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7024 -0.9968 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1272 0.8653 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2519 0.1716 0.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4225 -3.4796 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 -3.6079 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2598 -4.3861 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1971 -1.6039 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -0.7354 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 0.0418 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 0.3590 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 2.2908 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 2.7158 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4184 2.5045 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3674 -1.1349 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 -0.8885 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 0.8438 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 -0.8416 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 0.6693 -2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 2.4183 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 2.9323 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 3.0399 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 1.7832 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 1.9868 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 0.9011 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 0.3583 -2.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 -0.8293 -2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3455 -1.4524 -2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5363 -2.2470 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 -1.6609 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -0.2743 3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 1.0570 3.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 2.0254 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 0.5053 2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 -0.6843 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1062 -1.8503 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5218 -0.3112 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2201 -1.4406 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6248 0.5089 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4341 1.5037 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 1.4807 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8165 1.0422 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 21 24 2 0 24 25 1 0 25 26 1 0 3 27 1 0 27 28 1 0 27 29 1 0 27 30 1 1 26 8 1 0 26 11 1 0 20 14 1 0 1 31 1 0 1 32 1 0 1 33 1 0 3 34 1 6 4 35 1 0 5 36 1 0 6 37 1 1 7 38 1 0 7 39 1 0 7 40 1 0 8 41 1 6 9 42 1 0 9 43 1 0 10 44 1 0 10 45 1 0 12 46 1 0 12 47 1 0 12 48 1 0 13 49 1 0 13 50 1 0 14 51 1 1 16 52 1 0 16 53 1 0 16 54 1 0 17 55 1 0 20 56 1 6 22 57 1 0 24 58 1 0 25 59 1 0 25 60 1 0 26 61 1 1 28 62 1 0 28 63 1 0 28 64 1 0 29 65 1 0 29 66 1 0 29 67 1 0 30 68 1 0 M END 3D SDF for NP0012028 (Ophiobolin R)Mrv1652306242117013D 68 70 0 0 0 0 999 V2000 -4.8818 -3.5056 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 -2.3770 0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5632 -1.2795 -0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4486 -0.6594 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5088 -0.0368 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 0.6275 0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5206 2.0744 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 -0.0277 -0.0990 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1022 0.0634 -1.5862 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6236 0.1660 -1.7976 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0250 0.9829 -0.6143 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4939 2.4073 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 1.1728 -0.3188 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4353 0.2361 0.0326 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1000 -0.6228 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -0.6345 -2.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8644 -1.4559 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 -1.1569 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6015 -1.3189 2.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 -0.6911 1.1992 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7559 0.0129 2.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 0.1189 3.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1316 0.7454 4.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 0.6164 2.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 0.9310 1.7893 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1991 0.3177 0.4603 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6714 -0.2863 -0.6646 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7024 -0.9968 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1272 0.8653 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2519 0.1716 0.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4225 -3.4796 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 -3.6079 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2598 -4.3861 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1971 -1.6039 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -0.7354 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 0.0418 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 0.3590 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 2.2908 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 2.7158 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4184 2.5045 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3674 -1.1349 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 -0.8885 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 0.8438 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 -0.8416 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 0.6693 -2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 2.4183 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 2.9323 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 3.0399 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 1.7832 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 1.9868 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 0.9011 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 0.3583 -2.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 -0.8293 -2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3455 -1.4524 -2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5363 -2.2470 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 -1.6609 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -0.2743 3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 1.0570 3.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 2.0254 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 0.5053 2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 -0.6843 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1062 -1.8503 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5218 -0.3112 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2201 -1.4406 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6248 0.5089 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4341 1.5037 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 1.4807 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8165 1.0422 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 21 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 3 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 1 0 0 0 26 8 1 0 0 0 0 26 11 1 0 0 0 0 20 14 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 6 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 1 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 6 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 1 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 20 56 1 6 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 1 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 M END > <DATABASE_ID> NP0012028 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])[C@]3([H])C(=C([H])C(=O)[C@@]3([H])\C(C([H])=O)=C([H])/C([H])([H])[C@@]12[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H38O4/c1-16(7-10-23(30-6)25(3,4)29)19-11-12-26(5)14-20-17(2)13-22(28)24(20)18(15-27)8-9-21(19)26/h7-8,10,13,15-16,19-21,23-24,29H,9,11-12,14H2,1-6H3/b10-7+,18-8-/t16-,19+,20+,21-,23+,24-,26+/m0/s1 > <INCHI_KEY> VDDDNUHBNZDCIZ-DJSDRJBNSA-N > <FORMULA> C26H38O4 > <MOLECULAR_WEIGHT> 414.586 > <EXACT_MASS> 414.277009704 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 68 > <JCHEM_AVERAGE_POLARIZABILITY> 48.78346320251852 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1R,3S,7R,8E,11S,12R)-12-[(2S,3E,5R)-6-hydroxy-5-methoxy-6-methylhept-3-en-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.0^{3,7}]tetradeca-4,8-diene-8-carbaldehyde > <ALOGPS_LOGP> 4.58 > <JCHEM_LOGP> 4.173803158666667 > <ALOGPS_LOGS> -5.02 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.33287061069641 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.427156344914398 > <JCHEM_PKA_STRONGEST_BASIC> -3.12044558076896 > <JCHEM_POLAR_SURFACE_AREA> 63.60000000000001 > <JCHEM_REFRACTIVITY> 122.87029999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.99e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,3S,7R,8E,11S,12R)-12-[(2S,3E,5R)-6-hydroxy-5-methoxy-6-methylhept-3-en-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.0^{3,7}]tetradeca-4,8-diene-8-carbaldehyde > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0012028 (Ophiobolin R)RDKit 3D 68 70 0 0 0 0 0 0 0 0999 V2000 -4.8818 -3.5056 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 -2.3770 0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5632 -1.2795 -0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4486 -0.6594 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5088 -0.0368 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 0.6275 0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5206 2.0744 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 -0.0277 -0.0990 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1022 0.0634 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 0.1660 -1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 0.9829 -0.6143 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4939 2.4073 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 1.1728 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 0.2361 0.0326 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1000 -0.6228 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -0.6345 -2.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8644 -1.4559 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 -1.1569 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6015 -1.3189 2.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 -0.6911 1.1992 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7559 0.0129 2.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 0.1189 3.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1316 0.7454 4.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 0.6164 2.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 0.9310 1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 0.3177 0.4603 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6714 -0.2863 -0.6646 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7024 -0.9968 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1272 0.8653 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2519 0.1716 0.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4225 -3.4796 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 -3.6079 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2598 -4.3861 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1971 -1.6039 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -0.7354 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 0.0418 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 0.3590 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 2.2908 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 2.7158 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4184 2.5045 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3674 -1.1349 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 -0.8885 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 0.8438 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 -0.8416 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 0.6693 -2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 2.4183 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 2.9323 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 3.0399 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 1.7832 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 1.9868 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 0.9011 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 0.3583 -2.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 -0.8293 -2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3455 -1.4524 -2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5363 -2.2470 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 -1.6609 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -0.2743 3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 1.0570 3.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 2.0254 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 0.5053 2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 -0.6843 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1062 -1.8503 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5218 -0.3112 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2201 -1.4406 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6248 0.5089 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4341 1.5037 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 1.4807 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8165 1.0422 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 21 24 2 0 24 25 1 0 25 26 1 0 3 27 1 0 27 28 1 0 27 29 1 0 27 30 1 1 26 8 1 0 26 11 1 0 20 14 1 0 1 31 1 0 1 32 1 0 1 33 1 0 3 34 1 6 4 35 1 0 5 36 1 0 6 37 1 1 7 38 1 0 7 39 1 0 7 40 1 0 8 41 1 6 9 42 1 0 9 43 1 0 10 44 1 0 10 45 1 0 12 46 1 0 12 47 1 0 12 48 1 0 13 49 1 0 13 50 1 0 14 51 1 1 16 52 1 0 16 53 1 0 16 54 1 0 17 55 1 0 20 56 1 6 22 57 1 0 24 58 1 0 25 59 1 0 25 60 1 0 26 61 1 1 28 62 1 0 28 63 1 0 28 64 1 0 29 65 1 0 29 66 1 0 29 67 1 0 30 68 1 0 M END PDB for NP0012028 (Ophiobolin R)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -4.882 -3.506 -0.478 0.00 0.00 C+0 HETATM 2 O UNK 0 -5.025 -2.377 0.304 0.00 0.00 O+0 HETATM 3 C UNK 0 -4.563 -1.280 -0.378 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.449 -0.659 0.377 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.509 -0.037 -0.258 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.331 0.628 0.423 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.521 2.074 0.279 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.122 -0.028 -0.099 0.00 0.00 C+0 HETATM 9 C UNK 0 0.102 0.063 -1.586 0.00 0.00 C+0 HETATM 10 C UNK 0 1.624 0.166 -1.798 0.00 0.00 C+0 HETATM 11 C UNK 0 2.025 0.983 -0.614 0.00 0.00 C+0 HETATM 12 C UNK 0 1.494 2.407 -0.915 0.00 0.00 C+0 HETATM 13 C UNK 0 3.434 1.173 -0.319 0.00 0.00 C+0 HETATM 14 C UNK 0 4.435 0.236 0.033 0.00 0.00 C+0 HETATM 15 C UNK 0 5.100 -0.623 -0.932 0.00 0.00 C+0 HETATM 16 C UNK 0 4.999 -0.635 -2.433 0.00 0.00 C+0 HETATM 17 C UNK 0 5.864 -1.456 -0.247 0.00 0.00 C+0 HETATM 18 C UNK 0 5.707 -1.157 1.213 0.00 0.00 C+0 HETATM 19 O UNK 0 6.601 -1.319 2.027 0.00 0.00 O+0 HETATM 20 C UNK 0 4.305 -0.691 1.199 0.00 0.00 C+0 HETATM 21 C UNK 0 3.756 0.013 2.305 0.00 0.00 C+0 HETATM 22 C UNK 0 4.566 0.119 3.487 0.00 0.00 C+0 HETATM 23 O UNK 0 4.132 0.745 4.536 0.00 0.00 O+0 HETATM 24 C UNK 0 2.591 0.616 2.470 0.00 0.00 C+0 HETATM 25 C UNK 0 1.303 0.931 1.789 0.00 0.00 C+0 HETATM 26 C UNK 0 1.199 0.318 0.460 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.671 -0.286 -0.665 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.702 -0.997 -1.516 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.127 0.865 -1.475 0.00 0.00 C+0 HETATM 30 O UNK 0 -6.252 0.172 0.499 0.00 0.00 O+0 HETATM 31 H UNK 0 -5.423 -3.480 -1.428 0.00 0.00 H+0 HETATM 32 H UNK 0 -3.792 -3.608 -0.714 0.00 0.00 H+0 HETATM 33 H UNK 0 -5.260 -4.386 0.095 0.00 0.00 H+0 HETATM 34 H UNK 0 -4.197 -1.604 -1.385 0.00 0.00 H+0 HETATM 35 H UNK 0 -3.435 -0.735 1.451 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.518 0.042 -1.333 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.430 0.359 1.494 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.595 2.291 0.569 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.943 2.716 0.989 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.418 2.505 -0.716 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.367 -1.135 0.069 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.169 -0.889 -2.134 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.460 0.844 -2.090 0.00 0.00 H+0 HETATM 44 H UNK 0 2.047 -0.842 -1.722 0.00 0.00 H+0 HETATM 45 H UNK 0 1.825 0.669 -2.755 0.00 0.00 H+0 HETATM 46 H UNK 0 0.750 2.418 -1.703 0.00 0.00 H+0 HETATM 47 H UNK 0 1.231 2.932 0.022 0.00 0.00 H+0 HETATM 48 H UNK 0 2.336 3.040 -1.336 0.00 0.00 H+0 HETATM 49 H UNK 0 3.850 1.783 -1.189 0.00 0.00 H+0 HETATM 50 H UNK 0 3.417 1.987 0.491 0.00 0.00 H+0 HETATM 51 H UNK 0 5.332 0.901 0.354 0.00 0.00 H+0 HETATM 52 H UNK 0 4.678 0.358 -2.758 0.00 0.00 H+0 HETATM 53 H UNK 0 6.010 -0.829 -2.857 0.00 0.00 H+0 HETATM 54 H UNK 0 4.346 -1.452 -2.790 0.00 0.00 H+0 HETATM 55 H UNK 0 6.536 -2.247 -0.631 0.00 0.00 H+0 HETATM 56 H UNK 0 3.794 -1.661 0.946 0.00 0.00 H+0 HETATM 57 H UNK 0 5.550 -0.274 3.637 0.00 0.00 H+0 HETATM 58 H UNK 0 2.530 1.057 3.479 0.00 0.00 H+0 HETATM 59 H UNK 0 1.187 2.025 1.845 0.00 0.00 H+0 HETATM 60 H UNK 0 0.504 0.505 2.442 0.00 0.00 H+0 HETATM 61 H UNK 0 1.721 -0.684 0.579 0.00 0.00 H+0 HETATM 62 H UNK 0 -7.106 -1.850 -0.908 0.00 0.00 H+0 HETATM 63 H UNK 0 -7.522 -0.311 -1.822 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.220 -1.441 -2.411 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.625 0.509 -2.387 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.434 1.504 -0.880 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.996 1.481 -1.810 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.816 1.042 0.728 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 1 3 CONECT 3 2 4 27 34 CONECT 4 3 5 35 CONECT 5 4 6 36 CONECT 6 5 7 8 37 CONECT 7 6 38 39 40 CONECT 8 6 9 26 41 CONECT 9 8 10 42 43 CONECT 10 9 11 44 45 CONECT 11 10 12 13 26 CONECT 12 11 46 47 48 CONECT 13 11 14 49 50 CONECT 14 13 15 20 51 CONECT 15 14 16 17 CONECT 16 15 52 53 54 CONECT 17 15 18 55 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 14 56 CONECT 21 20 22 24 CONECT 22 21 23 57 CONECT 23 22 CONECT 24 21 25 58 CONECT 25 24 26 59 60 CONECT 26 25 8 11 61 CONECT 27 3 28 29 30 CONECT 28 27 62 63 64 CONECT 29 27 65 66 67 CONECT 30 27 68 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 3 CONECT 35 4 CONECT 36 5 CONECT 37 6 CONECT 38 7 CONECT 39 7 CONECT 40 7 CONECT 41 8 CONECT 42 9 CONECT 43 9 CONECT 44 10 CONECT 45 10 CONECT 46 12 CONECT 47 12 CONECT 48 12 CONECT 49 13 CONECT 50 13 CONECT 51 14 CONECT 52 16 CONECT 53 16 CONECT 54 16 CONECT 55 17 CONECT 56 20 CONECT 57 22 CONECT 58 24 CONECT 59 25 CONECT 60 25 CONECT 61 26 CONECT 62 28 CONECT 63 28 CONECT 64 28 CONECT 65 29 CONECT 66 29 CONECT 67 29 CONECT 68 30 MASTER 0 0 0 0 0 0 0 0 68 0 140 0 END SMILES for NP0012028 (Ophiobolin R)[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])[C@]3([H])C(=C([H])C(=O)[C@@]3([H])\C(C([H])=O)=C([H])/C([H])([H])[C@@]12[H])C([H])([H])[H] INCHI for NP0012028 (Ophiobolin R)InChI=1S/C26H38O4/c1-16(7-10-23(30-6)25(3,4)29)19-11-12-26(5)14-20-17(2)13-22(28)24(20)18(15-27)8-9-21(19)26/h7-8,10,13,15-16,19-21,23-24,29H,9,11-12,14H2,1-6H3/b10-7+,18-8-/t16-,19+,20+,21-,23+,24-,26+/m0/s1 3D Structure for NP0012028 (Ophiobolin R) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H38O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 414.5860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 414.27701 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,3S,7R,8E,11S,12R)-12-[(2S,3E,5R)-6-hydroxy-5-methoxy-6-methylhept-3-en-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.0^{3,7}]tetradeca-4,8-diene-8-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,3S,7R,8E,11S,12R)-12-[(2S,3E,5R)-6-hydroxy-5-methoxy-6-methylhept-3-en-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.0^{3,7}]tetradeca-4,8-diene-8-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(C=C[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H](C(=O)C=C3C)\C(C=O)=C/C[C@@H]12)C(C)(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H38O4/c1-16(7-10-23(30-6)25(3,4)29)19-11-12-26(5)14-20-17(2)13-22(28)24(20)18(15-27)8-9-21(19)26/h7-8,10,13,15-16,19-21,23-24,29H,9,11-12,14H2,1-6H3/b10-7?,18-8-/t16-,19+,20+,21-,23?,24-,26+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VDDDNUHBNZDCIZ-DJSDRJBNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA018252 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443488 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139588182 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |