Showing NP-Card for Gelliusterol C (NP0025749)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:47:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025749 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gelliusterol C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Gelliusterol C is found in Gellius species. It was first documented in 2001 (Gallimore, W. A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025749 (Gelliusterol C)Mrv1652306192119473D 69 72 0 0 0 0 999 V2000 2.0677 -4.6460 3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 -3.5695 3.3399 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6361 -2.1786 3.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 -3.6727 2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -3.7440 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 -3.8094 0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3022 -3.9189 -1.0241 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6415 -5.3010 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -2.7813 -1.4212 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1952 -2.9511 -2.8804 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4884 -1.5471 -3.4233 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3488 -0.6357 -2.2083 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1439 0.8686 -2.4447 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3210 1.5025 -3.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 0.8802 -3.8892 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.9738 -3.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 3.7260 -2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 5.2326 -2.2834 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1114 5.8189 -0.8884 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0983 7.2410 -0.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 5.3614 0.0667 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0689 3.8370 0.1252 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2613 3.1437 -1.2581 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6877 3.4308 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 1.5952 -1.0781 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0194 0.9004 -0.1361 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8146 -0.6170 -0.0222 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8005 -1.2982 -1.3994 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1892 -1.1638 -2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 -4.5910 3.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 -4.5395 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -5.6471 3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5479 -3.7241 4.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 -1.9696 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -1.4032 3.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 -2.0824 4.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 -4.6749 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 -2.9399 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 -3.8992 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -6.1000 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2801 -5.3813 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -5.4979 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -2.8581 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -3.5683 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 -3.4407 -3.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 -1.2810 -4.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -1.5128 -3.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 -0.7426 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 1.0234 -3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2009 3.3984 -3.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 5.5416 -2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 5.6821 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 5.5158 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 7.5917 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 5.7907 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 5.7592 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 3.4685 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 3.5690 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 4.4949 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8959 2.8962 -2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4521 3.1435 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 1.4967 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 1.3223 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 1.0908 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -1.0155 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -0.8073 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2459 -1.6973 -3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 -0.1251 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -1.5729 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 28 27 1 0 0 0 0 27 26 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 10 9 1 0 0 0 0 28 9 1 0 0 0 0 21 19 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 6 0 0 0 9 7 1 0 0 0 0 19 18 1 0 0 0 0 7 8 1 0 0 0 0 23 25 1 0 0 0 0 7 6 1 0 0 0 0 17 16 2 0 0 0 0 6 5 1 0 0 0 0 16 14 1 0 0 0 0 12 48 1 1 0 0 0 14 13 1 0 0 0 0 19 20 1 0 0 0 0 25 13 1 0 0 0 0 14 15 2 0 0 0 0 18 17 1 0 0 0 0 25 62 1 1 0 0 0 23 22 1 0 0 0 0 13 49 1 6 0 0 0 23 17 1 0 0 0 0 28 29 1 6 0 0 0 25 26 1 0 0 0 0 5 4 3 0 0 0 0 13 12 1 0 0 0 0 4 2 1 0 0 0 0 28 12 1 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 19 53 1 1 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 16 50 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 9 43 1 1 0 0 0 7 39 1 6 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 20 54 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 2 33 1 1 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 M END 3D MOL for NP0025749 (Gelliusterol C)RDKit 3D 69 72 0 0 0 0 0 0 0 0999 V2000 2.0677 -4.6460 3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 -3.5695 3.3399 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6361 -2.1786 3.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 -3.6727 2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -3.7440 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 -3.8094 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -3.9189 -1.0241 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6415 -5.3010 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -2.7813 -1.4212 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1952 -2.9511 -2.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -1.5471 -3.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 -0.6357 -2.2083 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1439 0.8686 -2.4447 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3210 1.5025 -3.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 0.8802 -3.8892 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.9738 -3.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 3.7260 -2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 5.2326 -2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 5.8189 -0.8884 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0983 7.2410 -0.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 5.3614 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 3.8370 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 3.1437 -1.2581 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6877 3.4308 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 1.5952 -1.0781 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0194 0.9004 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 -0.6170 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -1.2982 -1.3994 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1892 -1.1638 -2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 -4.5910 3.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 -4.5395 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -5.6471 3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5479 -3.7241 4.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 -1.9696 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -1.4032 3.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 -2.0824 4.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 -4.6749 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 -2.9399 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 -3.8992 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -6.1000 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2801 -5.3813 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -5.4979 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -2.8581 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -3.5683 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 -3.4407 -3.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 -1.2810 -4.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -1.5128 -3.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 -0.7426 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 1.0234 -3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2009 3.3984 -3.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 5.5416 -2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 5.6821 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 5.5158 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 7.5917 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 5.7907 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 5.7592 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 3.4685 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 3.5690 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 4.4949 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8959 2.8962 -2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4521 3.1435 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 1.4967 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 1.3223 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 1.0908 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -1.0155 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -0.8073 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2459 -1.6973 -3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 -0.1251 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -1.5729 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 28 27 1 0 27 26 1 0 12 11 1 0 11 10 1 0 10 9 1 0 28 9 1 0 21 19 1 0 21 22 1 0 23 24 1 6 9 7 1 0 19 18 1 0 7 8 1 0 23 25 1 0 7 6 1 0 17 16 2 0 6 5 1 0 16 14 1 0 12 48 1 1 14 13 1 0 19 20 1 0 25 13 1 0 14 15 2 0 18 17 1 0 25 62 1 1 23 22 1 0 13 49 1 6 23 17 1 0 28 29 1 6 25 26 1 0 5 4 3 0 13 12 1 0 4 2 1 0 28 12 1 0 2 1 1 0 2 3 1 0 21 55 1 0 21 56 1 0 19 53 1 1 18 51 1 0 18 52 1 0 22 57 1 0 22 58 1 0 16 50 1 0 27 65 1 0 27 66 1 0 26 63 1 0 26 64 1 0 24 59 1 0 24 60 1 0 24 61 1 0 11 46 1 0 11 47 1 0 10 44 1 0 10 45 1 0 9 43 1 1 7 39 1 6 8 40 1 0 8 41 1 0 8 42 1 0 6 37 1 0 6 38 1 0 20 54 1 0 29 67 1 0 29 68 1 0 29 69 1 0 2 33 1 1 1 30 1 0 1 31 1 0 1 32 1 0 3 34 1 0 3 35 1 0 3 36 1 0 M END 3D SDF for NP0025749 (Gelliusterol C)Mrv1652306192119473D 69 72 0 0 0 0 999 V2000 2.0677 -4.6460 3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 -3.5695 3.3399 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6361 -2.1786 3.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 -3.6727 2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -3.7440 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 -3.8094 0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3022 -3.9189 -1.0241 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6415 -5.3010 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -2.7813 -1.4212 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1952 -2.9511 -2.8804 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4884 -1.5471 -3.4233 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3488 -0.6357 -2.2083 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1439 0.8686 -2.4447 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3210 1.5025 -3.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 0.8802 -3.8892 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.9738 -3.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 3.7260 -2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 5.2326 -2.2834 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1114 5.8189 -0.8884 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0983 7.2410 -0.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 5.3614 0.0667 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0689 3.8370 0.1252 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2613 3.1437 -1.2581 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6877 3.4308 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 1.5952 -1.0781 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0194 0.9004 -0.1361 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8146 -0.6170 -0.0222 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8005 -1.2982 -1.3994 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1892 -1.1638 -2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 -4.5910 3.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 -4.5395 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -5.6471 3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5479 -3.7241 4.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 -1.9696 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -1.4032 3.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 -2.0824 4.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 -4.6749 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 -2.9399 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 -3.8992 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -6.1000 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2801 -5.3813 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -5.4979 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -2.8581 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -3.5683 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 -3.4407 -3.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 -1.2810 -4.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -1.5128 -3.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 -0.7426 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 1.0234 -3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2009 3.3984 -3.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 5.5416 -2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 5.6821 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 5.5158 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 7.5917 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 5.7907 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 5.7592 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 3.4685 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 3.5690 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 4.4949 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8959 2.8962 -2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4521 3.1435 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 1.4967 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 1.3223 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 1.0908 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -1.0155 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -0.8073 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2459 -1.6973 -3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 -0.1251 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -1.5729 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 28 27 1 0 0 0 0 27 26 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 10 9 1 0 0 0 0 28 9 1 0 0 0 0 21 19 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 6 0 0 0 9 7 1 0 0 0 0 19 18 1 0 0 0 0 7 8 1 0 0 0 0 23 25 1 0 0 0 0 7 6 1 0 0 0 0 17 16 2 0 0 0 0 6 5 1 0 0 0 0 16 14 1 0 0 0 0 12 48 1 1 0 0 0 14 13 1 0 0 0 0 19 20 1 0 0 0 0 25 13 1 0 0 0 0 14 15 2 0 0 0 0 18 17 1 0 0 0 0 25 62 1 1 0 0 0 23 22 1 0 0 0 0 13 49 1 6 0 0 0 23 17 1 0 0 0 0 28 29 1 6 0 0 0 25 26 1 0 0 0 0 5 4 3 0 0 0 0 13 12 1 0 0 0 0 4 2 1 0 0 0 0 28 12 1 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 19 53 1 1 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 16 50 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 9 43 1 1 0 0 0 7 39 1 6 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 20 54 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 2 33 1 1 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 M END > <DATABASE_ID> NP0025749 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])C2=C([H])C(=O)[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C#CC([H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C27H40O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,8-15H2,1-5H3/t18-,20-,21+,22-,23-,25-,26-,27+/m0/s1 > <INCHI_KEY> KGLIARATBBHHHP-ACEZCWTCSA-N > <FORMULA> C27H40O2 > <MOLECULAR_WEIGHT> 396.615 > <EXACT_MASS> 396.302830528 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 48.351453075534096 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2S)-6-methylhept-4-yn-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one > <ALOGPS_LOGP> 5.48 > <JCHEM_LOGP> 6.134090298333334 > <ALOGPS_LOGS> -5.79 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.270745923091404 > <JCHEM_PKA_STRONGEST_ACIDIC> 17.388330106574543 > <JCHEM_PKA_STRONGEST_BASIC> -1.3680983533849584 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 120.62189999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.39e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2S)-6-methylhept-4-yn-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0025749 (Gelliusterol C)RDKit 3D 69 72 0 0 0 0 0 0 0 0999 V2000 2.0677 -4.6460 3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 -3.5695 3.3399 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6361 -2.1786 3.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 -3.6727 2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -3.7440 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 -3.8094 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -3.9189 -1.0241 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6415 -5.3010 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -2.7813 -1.4212 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1952 -2.9511 -2.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -1.5471 -3.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 -0.6357 -2.2083 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1439 0.8686 -2.4447 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3210 1.5025 -3.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 0.8802 -3.8892 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.9738 -3.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 3.7260 -2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 5.2326 -2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 5.8189 -0.8884 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0983 7.2410 -0.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 5.3614 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 3.8370 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 3.1437 -1.2581 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6877 3.4308 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 1.5952 -1.0781 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0194 0.9004 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 -0.6170 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -1.2982 -1.3994 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1892 -1.1638 -2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 -4.5910 3.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 -4.5395 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -5.6471 3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5479 -3.7241 4.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 -1.9696 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -1.4032 3.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 -2.0824 4.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 -4.6749 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 -2.9399 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 -3.8992 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -6.1000 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2801 -5.3813 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -5.4979 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -2.8581 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -3.5683 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 -3.4407 -3.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 -1.2810 -4.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -1.5128 -3.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 -0.7426 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 1.0234 -3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2009 3.3984 -3.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 5.5416 -2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 5.6821 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 5.5158 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 7.5917 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 5.7907 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 5.7592 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 3.4685 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 3.5690 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 4.4949 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8959 2.8962 -2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4521 3.1435 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 1.4967 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 1.3223 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 1.0908 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -1.0155 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -0.8073 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2459 -1.6973 -3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 -0.1251 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -1.5729 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 28 27 1 0 27 26 1 0 12 11 1 0 11 10 1 0 10 9 1 0 28 9 1 0 21 19 1 0 21 22 1 0 23 24 1 6 9 7 1 0 19 18 1 0 7 8 1 0 23 25 1 0 7 6 1 0 17 16 2 0 6 5 1 0 16 14 1 0 12 48 1 1 14 13 1 0 19 20 1 0 25 13 1 0 14 15 2 0 18 17 1 0 25 62 1 1 23 22 1 0 13 49 1 6 23 17 1 0 28 29 1 6 25 26 1 0 5 4 3 0 13 12 1 0 4 2 1 0 28 12 1 0 2 1 1 0 2 3 1 0 21 55 1 0 21 56 1 0 19 53 1 1 18 51 1 0 18 52 1 0 22 57 1 0 22 58 1 0 16 50 1 0 27 65 1 0 27 66 1 0 26 63 1 0 26 64 1 0 24 59 1 0 24 60 1 0 24 61 1 0 11 46 1 0 11 47 1 0 10 44 1 0 10 45 1 0 9 43 1 1 7 39 1 6 8 40 1 0 8 41 1 0 8 42 1 0 6 37 1 0 6 38 1 0 20 54 1 0 29 67 1 0 29 68 1 0 29 69 1 0 2 33 1 1 1 30 1 0 1 31 1 0 1 32 1 0 3 34 1 0 3 35 1 0 3 36 1 0 M END PDB for NP0025749 (Gelliusterol C)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 2.068 -4.646 3.128 0.00 0.00 C+0 HETATM 2 C UNK 0 1.006 -3.570 3.340 0.00 0.00 C+0 HETATM 3 C UNK 0 1.636 -2.179 3.314 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.041 -3.673 2.307 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.882 -3.744 1.453 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.899 -3.809 0.393 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.302 -3.919 -1.024 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.642 -5.301 -1.194 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.317 -2.781 -1.421 0.00 0.00 C+0 HETATM 10 C UNK 0 0.195 -2.951 -2.880 0.00 0.00 C+0 HETATM 11 C UNK 0 0.488 -1.547 -3.423 0.00 0.00 C+0 HETATM 12 C UNK 0 0.349 -0.636 -2.208 0.00 0.00 C+0 HETATM 13 C UNK 0 0.144 0.869 -2.445 0.00 0.00 C+0 HETATM 14 C UNK 0 1.321 1.502 -3.181 0.00 0.00 C+0 HETATM 15 O UNK 0 2.107 0.880 -3.889 0.00 0.00 O+0 HETATM 16 C UNK 0 1.477 2.974 -3.097 0.00 0.00 C+0 HETATM 17 C UNK 0 0.744 3.726 -2.259 0.00 0.00 C+0 HETATM 18 C UNK 0 0.898 5.233 -2.283 0.00 0.00 C+0 HETATM 19 C UNK 0 1.111 5.819 -0.888 0.00 0.00 C+0 HETATM 20 O UNK 0 1.098 7.241 -0.977 0.00 0.00 O+0 HETATM 21 C UNK 0 0.014 5.361 0.067 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.069 3.837 0.125 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.261 3.144 -1.258 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.688 3.431 -1.782 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.008 1.595 -1.078 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.019 0.900 -0.136 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.815 -0.617 -0.022 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.801 -1.298 -1.399 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.189 -1.164 -2.072 0.00 0.00 C+0 HETATM 30 H UNK 0 2.839 -4.591 3.904 0.00 0.00 H+0 HETATM 31 H UNK 0 2.559 -4.540 2.153 0.00 0.00 H+0 HETATM 32 H UNK 0 1.623 -5.647 3.166 0.00 0.00 H+0 HETATM 33 H UNK 0 0.548 -3.724 4.324 0.00 0.00 H+0 HETATM 34 H UNK 0 2.109 -1.970 2.348 0.00 0.00 H+0 HETATM 35 H UNK 0 0.881 -1.403 3.486 0.00 0.00 H+0 HETATM 36 H UNK 0 2.400 -2.082 4.094 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.548 -4.675 0.579 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.559 -2.940 0.457 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.150 -3.899 -1.722 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.319 -6.100 -0.874 0.00 0.00 H+0 HETATM 41 H UNK 0 0.280 -5.381 -0.609 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.392 -5.498 -2.242 0.00 0.00 H+0 HETATM 43 H UNK 0 0.564 -2.858 -0.767 0.00 0.00 H+0 HETATM 44 H UNK 0 1.101 -3.568 -2.895 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.546 -3.441 -3.523 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.227 -1.281 -4.210 0.00 0.00 H+0 HETATM 47 H UNK 0 1.489 -1.513 -3.863 0.00 0.00 H+0 HETATM 48 H UNK 0 1.286 -0.743 -1.637 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.737 1.023 -3.077 0.00 0.00 H+0 HETATM 50 H UNK 0 2.201 3.398 -3.785 0.00 0.00 H+0 HETATM 51 H UNK 0 1.733 5.542 -2.926 0.00 0.00 H+0 HETATM 52 H UNK 0 0.008 5.682 -2.743 0.00 0.00 H+0 HETATM 53 H UNK 0 2.094 5.516 -0.507 0.00 0.00 H+0 HETATM 54 H UNK 0 1.263 7.592 -0.084 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.950 5.791 -0.231 0.00 0.00 H+0 HETATM 56 H UNK 0 0.211 5.759 1.070 0.00 0.00 H+0 HETATM 57 H UNK 0 0.853 3.469 0.595 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.889 3.569 0.803 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.846 4.495 -1.988 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.896 2.896 -2.714 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.452 3.143 -1.053 0.00 0.00 H+0 HETATM 62 H UNK 0 0.969 1.497 -0.576 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.938 1.322 0.872 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.046 1.091 -0.463 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.610 -1.016 0.613 0.00 0.00 H+0 HETATM 66 H UNK 0 0.130 -0.807 0.503 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.246 -1.697 -3.026 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.461 -0.125 -2.279 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.975 -1.573 -1.429 0.00 0.00 H+0 CONECT 1 2 30 31 32 CONECT 2 4 1 3 33 CONECT 3 2 34 35 36 CONECT 4 5 2 CONECT 5 6 4 CONECT 6 7 5 37 38 CONECT 7 9 8 6 39 CONECT 8 7 40 41 42 CONECT 9 10 28 7 43 CONECT 10 11 9 44 45 CONECT 11 12 10 46 47 CONECT 12 11 48 13 28 CONECT 13 14 25 49 12 CONECT 14 16 13 15 CONECT 15 14 CONECT 16 17 14 50 CONECT 17 16 18 23 CONECT 18 19 17 51 52 CONECT 19 21 18 20 53 CONECT 20 19 54 CONECT 21 19 22 55 56 CONECT 22 21 23 57 58 CONECT 23 24 25 22 17 CONECT 24 23 59 60 61 CONECT 25 23 13 62 26 CONECT 26 27 25 63 64 CONECT 27 28 26 65 66 CONECT 28 27 9 29 12 CONECT 29 28 67 68 69 CONECT 30 1 CONECT 31 1 CONECT 32 1 CONECT 33 2 CONECT 34 3 CONECT 35 3 CONECT 36 3 CONECT 37 6 CONECT 38 6 CONECT 39 7 CONECT 40 8 CONECT 41 8 CONECT 42 8 CONECT 43 9 CONECT 44 10 CONECT 45 10 CONECT 46 11 CONECT 47 11 CONECT 48 12 CONECT 49 13 CONECT 50 16 CONECT 51 18 CONECT 52 18 CONECT 53 19 CONECT 54 20 CONECT 55 21 CONECT 56 21 CONECT 57 22 CONECT 58 22 CONECT 59 24 CONECT 60 24 CONECT 61 24 CONECT 62 25 CONECT 63 26 CONECT 64 26 CONECT 65 27 CONECT 66 27 CONECT 67 29 CONECT 68 29 CONECT 69 29 MASTER 0 0 0 0 0 0 0 0 69 0 144 0 END SMILES for NP0025749 (Gelliusterol C)[H]O[C@]1([H])C([H])([H])C2=C([H])C(=O)[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C#CC([H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H] INCHI for NP0025749 (Gelliusterol C)InChI=1S/C27H40O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,8-15H2,1-5H3/t18-,20-,21+,22-,23-,25-,26-,27+/m0/s1 3D Structure for NP0025749 (Gelliusterol C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H40O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 396.6150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 396.30283 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2S)-6-methylhept-4-yn-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2S)-6-methylhept-4-yn-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C([H])([H])C2=C([H])C(=O)[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C#CC([H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H40O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,8-15H2,1-5H3/t18-,20-,21+,22-,23-,25-,26-,27+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KGLIARATBBHHHP-ACEZCWTCSA-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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