Showing NP-Card for Dyvariabilin G (NP0025487)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:36:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025487 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Dyvariabilin G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Dyvariabilin G is found in Dysoxylum hainanense and Dysoxylum variabile. It was first documented in 2011 (PMID: 21975951). Based on a literature review very few articles have been published on Dyvariabilin G. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025487 (Dyvariabilin G)Mrv1652306192119363D 83 87 0 0 0 0 999 V2000 -2.0870 1.5892 -3.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 2.5391 -2.9550 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7502 3.9942 -3.1440 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4493 4.6147 -4.5165 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0653 5.9056 -4.5469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 4.8072 -4.7371 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3538 5.2655 -6.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 3.9840 -5.6872 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3231 2.8484 -6.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 3.9753 -5.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 2.1402 -1.4479 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3913 3.0798 -0.5716 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1959 2.2322 0.5721 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6087 0.9186 0.5385 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9277 1.1967 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -0.3177 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 -0.2490 2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -1.4420 2.9548 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1310 -2.7923 2.2541 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6158 -4.0535 3.0646 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0148 -4.1773 4.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 -3.9595 3.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -5.3451 2.2595 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0942 -5.4337 1.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -5.4101 1.8082 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5621 -4.2019 0.9575 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3282 -2.8384 1.6569 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4369 -2.6308 2.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 -1.6736 0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6938 -1.6070 -0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7839 -0.4393 -1.2572 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7907 0.7169 -1.0089 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5467 0.4042 -1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 0.5953 -3.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 1.9347 -4.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 1.4916 -3.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 2.4902 -3.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 4.6548 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 4.0301 -2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 4.0352 -5.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 6.3267 -5.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 5.3232 -3.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 3.0414 -6.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 1.9344 -5.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 2.6619 -7.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 3.9496 -6.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 3.0928 -4.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 4.8623 -4.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 2.2633 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 3.8961 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 3.5329 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 2.7610 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 2.0564 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 1.3128 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 0.3976 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 2.1213 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 0.7164 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -1.2898 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 -1.4369 3.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -2.7826 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 -4.3826 4.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 -3.2818 5.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 -5.0122 5.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -3.7471 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 -4.8987 3.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 -3.1690 3.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 -6.2358 2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 -5.6854 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -6.3110 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -5.5046 2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -4.2368 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 -4.3099 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 -1.6925 3.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -3.4339 3.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 -2.6201 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 -1.9226 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 -1.5527 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 -2.5400 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -0.0629 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 -0.8578 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3645 0.1722 -2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 -0.4459 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 1.2482 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 2 3 1 0 0 0 0 29 30 1 0 0 0 0 16 14 1 0 0 0 0 32 31 1 0 0 0 0 31 30 1 0 0 0 0 32 14 1 0 0 0 0 25 26 1 0 0 0 0 23 20 1 0 0 0 0 20 19 1 0 0 0 0 27 26 1 0 0 0 0 27 19 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 6 8 1 0 0 0 0 23 24 1 0 0 0 0 2 1 1 0 0 0 0 20 21 1 1 0 0 0 8 9 1 6 0 0 0 27 28 1 1 0 0 0 25 23 1 0 0 0 0 14 15 1 1 0 0 0 27 29 1 0 0 0 0 20 22 1 0 0 0 0 19 18 1 0 0 0 0 32 33 1 6 0 0 0 11 2 1 0 0 0 0 18 17 1 0 0 0 0 8 10 1 0 0 0 0 17 16 2 0 0 0 0 4 5 1 0 0 0 0 29 16 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 6 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 6 0 0 0 6 42 1 1 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 23 67 1 1 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 19 60 1 6 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 17 57 1 0 0 0 0 29 76 1 6 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 11 49 1 1 0 0 0 24 68 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 5 41 1 0 0 0 0 M END 3D MOL for NP0025487 (Dyvariabilin G)RDKit 3D 83 87 0 0 0 0 0 0 0 0999 V2000 -2.0870 1.5892 -3.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 2.5391 -2.9550 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7502 3.9942 -3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 4.6147 -4.5165 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0653 5.9056 -4.5469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 4.8072 -4.7371 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3538 5.2655 -6.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 3.9840 -5.6872 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3231 2.8484 -6.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 3.9753 -5.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 2.1402 -1.4479 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3913 3.0798 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 2.2322 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 0.9186 0.5385 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9277 1.1967 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -0.3177 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 -0.2490 2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -1.4420 2.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 -2.7923 2.2541 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6158 -4.0535 3.0646 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0148 -4.1773 4.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 -3.9595 3.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -5.3451 2.2595 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0942 -5.4337 1.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -5.4101 1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -4.2019 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 -2.8384 1.6569 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4369 -2.6308 2.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 -1.6736 0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6938 -1.6070 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7839 -0.4393 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 0.7169 -1.0089 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5467 0.4042 -1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 0.5953 -3.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 1.9347 -4.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 1.4916 -3.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 2.4902 -3.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 4.6548 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 4.0301 -2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 4.0352 -5.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 6.3267 -5.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 5.3232 -3.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 3.0414 -6.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 1.9344 -5.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 2.6619 -7.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 3.9496 -6.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 3.0928 -4.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 4.8623 -4.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 2.2633 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 3.8961 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 3.5329 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 2.7610 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 2.0564 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 1.3128 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 0.3976 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 2.1213 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 0.7164 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -1.2898 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 -1.4369 3.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -2.7826 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 -4.3826 4.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 -3.2818 5.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 -5.0122 5.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -3.7471 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 -4.8987 3.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 -3.1690 3.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 -6.2358 2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 -5.6854 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -6.3110 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -5.5046 2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -4.2368 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 -4.3099 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 -1.6925 3.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -3.4339 3.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 -2.6201 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 -1.9226 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 -1.5527 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 -2.5400 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -0.0629 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 -0.8578 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3645 0.1722 -2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 -0.4459 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 1.2482 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 4 6 1 0 2 3 1 0 29 30 1 0 16 14 1 0 32 31 1 0 31 30 1 0 32 14 1 0 25 26 1 0 23 20 1 0 20 19 1 0 27 26 1 0 27 19 1 0 14 13 1 0 13 12 1 0 11 12 1 0 11 32 1 0 6 8 1 0 23 24 1 0 2 1 1 0 20 21 1 1 8 9 1 6 27 28 1 1 25 23 1 0 14 15 1 1 27 29 1 0 20 22 1 0 19 18 1 0 32 33 1 6 11 2 1 0 18 17 1 0 8 10 1 0 17 16 2 0 4 5 1 0 29 16 1 0 6 7 1 0 8 7 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 6 3 38 1 0 3 39 1 0 4 40 1 6 6 42 1 1 9 43 1 0 9 44 1 0 9 45 1 0 25 69 1 0 25 70 1 0 23 67 1 1 26 71 1 0 26 72 1 0 19 60 1 6 18 58 1 0 18 59 1 0 17 57 1 0 29 76 1 6 31 79 1 0 31 80 1 0 30 77 1 0 30 78 1 0 13 52 1 0 13 53 1 0 12 50 1 0 12 51 1 0 11 49 1 1 24 68 1 0 21 61 1 0 21 62 1 0 21 63 1 0 28 73 1 0 28 74 1 0 28 75 1 0 15 54 1 0 15 55 1 0 15 56 1 0 22 64 1 0 22 65 1 0 22 66 1 0 33 81 1 0 33 82 1 0 33 83 1 0 10 46 1 0 10 47 1 0 10 48 1 0 5 41 1 0 M END 3D SDF for NP0025487 (Dyvariabilin G)Mrv1652306192119363D 83 87 0 0 0 0 999 V2000 -2.0870 1.5892 -3.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 2.5391 -2.9550 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7502 3.9942 -3.1440 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4493 4.6147 -4.5165 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0653 5.9056 -4.5469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 4.8072 -4.7371 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3538 5.2655 -6.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 3.9840 -5.6872 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3231 2.8484 -6.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 3.9753 -5.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 2.1402 -1.4479 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3913 3.0798 -0.5716 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1959 2.2322 0.5721 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6087 0.9186 0.5385 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9277 1.1967 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -0.3177 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 -0.2490 2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -1.4420 2.9548 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1310 -2.7923 2.2541 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6158 -4.0535 3.0646 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0148 -4.1773 4.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 -3.9595 3.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -5.3451 2.2595 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0942 -5.4337 1.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -5.4101 1.8082 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5621 -4.2019 0.9575 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3282 -2.8384 1.6569 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4369 -2.6308 2.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 -1.6736 0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6938 -1.6070 -0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7839 -0.4393 -1.2572 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7907 0.7169 -1.0089 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5467 0.4042 -1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 0.5953 -3.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 1.9347 -4.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 1.4916 -3.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 2.4902 -3.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 4.6548 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 4.0301 -2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 4.0352 -5.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 6.3267 -5.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 5.3232 -3.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 3.0414 -6.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 1.9344 -5.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 2.6619 -7.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 3.9496 -6.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 3.0928 -4.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 4.8623 -4.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 2.2633 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 3.8961 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 3.5329 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 2.7610 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 2.0564 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 1.3128 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 0.3976 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 2.1213 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 0.7164 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -1.2898 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 -1.4369 3.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -2.7826 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 -4.3826 4.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 -3.2818 5.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 -5.0122 5.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -3.7471 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 -4.8987 3.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 -3.1690 3.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 -6.2358 2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 -5.6854 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -6.3110 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -5.5046 2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -4.2368 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 -4.3099 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 -1.6925 3.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -3.4339 3.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 -2.6201 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 -1.9226 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 -1.5527 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 -2.5400 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -0.0629 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 -0.8578 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3645 0.1722 -2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 -0.4459 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 1.2482 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 2 3 1 0 0 0 0 29 30 1 0 0 0 0 16 14 1 0 0 0 0 32 31 1 0 0 0 0 31 30 1 0 0 0 0 32 14 1 0 0 0 0 25 26 1 0 0 0 0 23 20 1 0 0 0 0 20 19 1 0 0 0 0 27 26 1 0 0 0 0 27 19 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 6 8 1 0 0 0 0 23 24 1 0 0 0 0 2 1 1 0 0 0 0 20 21 1 1 0 0 0 8 9 1 6 0 0 0 27 28 1 1 0 0 0 25 23 1 0 0 0 0 14 15 1 1 0 0 0 27 29 1 0 0 0 0 20 22 1 0 0 0 0 19 18 1 0 0 0 0 32 33 1 6 0 0 0 11 2 1 0 0 0 0 18 17 1 0 0 0 0 8 10 1 0 0 0 0 17 16 2 0 0 0 0 4 5 1 0 0 0 0 29 16 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 6 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 6 0 0 0 6 42 1 1 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 23 67 1 1 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 19 60 1 6 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 17 57 1 0 0 0 0 29 76 1 6 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 11 49 1 1 0 0 0 24 68 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 5 41 1 0 0 0 0 M END > <DATABASE_ID> NP0025487 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C([H])([H])[H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H50O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-25,31-32H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24+,25-,28+,29-,30+/m0/s1 > <INCHI_KEY> UMTABACRBSGXGK-MIMKIQIFSA-N > <FORMULA> C30H50O3 > <MOLECULAR_WEIGHT> 458.727 > <EXACT_MASS> 458.37599547 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 55.686801828591264 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,5R,7R,11S,14S,15S)-14-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol > <ALOGPS_LOGP> 6.35 > <JCHEM_LOGP> 5.696691500333333 > <ALOGPS_LOGS> -5.64 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.554178983383924 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.098687858127619 > <JCHEM_PKA_STRONGEST_BASIC> -0.8066424477876842 > <JCHEM_POLAR_SURFACE_AREA> 52.989999999999995 > <JCHEM_REFRACTIVITY> 135.01029999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.05e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,5R,7R,11S,14S,15S)-14-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025487 (Dyvariabilin G)RDKit 3D 83 87 0 0 0 0 0 0 0 0999 V2000 -2.0870 1.5892 -3.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 2.5391 -2.9550 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7502 3.9942 -3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 4.6147 -4.5165 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0653 5.9056 -4.5469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 4.8072 -4.7371 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3538 5.2655 -6.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 3.9840 -5.6872 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3231 2.8484 -6.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 3.9753 -5.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 2.1402 -1.4479 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3913 3.0798 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 2.2322 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 0.9186 0.5385 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9277 1.1967 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -0.3177 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 -0.2490 2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -1.4420 2.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 -2.7923 2.2541 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6158 -4.0535 3.0646 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0148 -4.1773 4.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 -3.9595 3.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -5.3451 2.2595 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0942 -5.4337 1.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -5.4101 1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -4.2019 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 -2.8384 1.6569 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4369 -2.6308 2.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 -1.6736 0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6938 -1.6070 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7839 -0.4393 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 0.7169 -1.0089 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5467 0.4042 -1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 0.5953 -3.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 1.9347 -4.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 1.4916 -3.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 2.4902 -3.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 4.6548 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 4.0301 -2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 4.0352 -5.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 6.3267 -5.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 5.3232 -3.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 3.0414 -6.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 1.9344 -5.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 2.6619 -7.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 3.9496 -6.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 3.0928 -4.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 4.8623 -4.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 2.2633 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 3.8961 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 3.5329 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 2.7610 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 2.0564 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 1.3128 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 0.3976 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 2.1213 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 0.7164 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -1.2898 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 -1.4369 3.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -2.7826 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 -4.3826 4.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 -3.2818 5.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 -5.0122 5.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -3.7471 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 -4.8987 3.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 -3.1690 3.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 -6.2358 2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 -5.6854 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -6.3110 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -5.5046 2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -4.2368 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 -4.3099 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 -1.6925 3.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -3.4339 3.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 -2.6201 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 -1.9226 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 -1.5527 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 -2.5400 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -0.0629 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 -0.8578 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3645 0.1722 -2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 -0.4459 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 1.2482 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 4 6 1 0 2 3 1 0 29 30 1 0 16 14 1 0 32 31 1 0 31 30 1 0 32 14 1 0 25 26 1 0 23 20 1 0 20 19 1 0 27 26 1 0 27 19 1 0 14 13 1 0 13 12 1 0 11 12 1 0 11 32 1 0 6 8 1 0 23 24 1 0 2 1 1 0 20 21 1 1 8 9 1 6 27 28 1 1 25 23 1 0 14 15 1 1 27 29 1 0 20 22 1 0 19 18 1 0 32 33 1 6 11 2 1 0 18 17 1 0 8 10 1 0 17 16 2 0 4 5 1 0 29 16 1 0 6 7 1 0 8 7 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 6 3 38 1 0 3 39 1 0 4 40 1 6 6 42 1 1 9 43 1 0 9 44 1 0 9 45 1 0 25 69 1 0 25 70 1 0 23 67 1 1 26 71 1 0 26 72 1 0 19 60 1 6 18 58 1 0 18 59 1 0 17 57 1 0 29 76 1 6 31 79 1 0 31 80 1 0 30 77 1 0 30 78 1 0 13 52 1 0 13 53 1 0 12 50 1 0 12 51 1 0 11 49 1 1 24 68 1 0 21 61 1 0 21 62 1 0 21 63 1 0 28 73 1 0 28 74 1 0 28 75 1 0 15 54 1 0 15 55 1 0 15 56 1 0 22 64 1 0 22 65 1 0 22 66 1 0 33 81 1 0 33 82 1 0 33 83 1 0 10 46 1 0 10 47 1 0 10 48 1 0 5 41 1 0 M END PDB for NP0025487 (Dyvariabilin G)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 -2.087 1.589 -3.814 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.244 2.539 -2.955 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.750 3.994 -3.144 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.449 4.615 -4.516 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.065 5.906 -4.547 0.00 0.00 O+0 HETATM 6 C UNK 0 0.021 4.807 -4.737 0.00 0.00 C+0 HETATM 7 O UNK 0 0.354 5.266 -6.062 0.00 0.00 O+0 HETATM 8 C UNK 0 0.879 3.984 -5.687 0.00 0.00 C+0 HETATM 9 C UNK 0 0.323 2.848 -6.488 0.00 0.00 C+0 HETATM 10 C UNK 0 2.362 3.975 -5.472 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.275 2.140 -1.448 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.391 3.080 -0.572 0.00 0.00 C+0 HETATM 13 C UNK 0 0.196 2.232 0.572 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.609 0.919 0.539 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.928 1.197 1.328 0.00 0.00 C+0 HETATM 16 C UNK 0 0.014 -0.318 1.176 0.00 0.00 C+0 HETATM 17 C UNK 0 0.840 -0.249 2.238 0.00 0.00 C+0 HETATM 18 C UNK 0 1.406 -1.442 2.955 0.00 0.00 C+0 HETATM 19 C UNK 0 1.131 -2.792 2.254 0.00 0.00 C+0 HETATM 20 C UNK 0 1.616 -4.053 3.065 0.00 0.00 C+0 HETATM 21 C UNK 0 1.015 -4.177 4.481 0.00 0.00 C+0 HETATM 22 C UNK 0 3.153 -3.959 3.270 0.00 0.00 C+0 HETATM 23 C UNK 0 1.289 -5.345 2.260 0.00 0.00 C+0 HETATM 24 O UNK 0 2.094 -5.434 1.080 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.170 -5.410 1.808 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.562 -4.202 0.958 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.328 -2.838 1.657 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.437 -2.631 2.718 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.388 -1.674 0.582 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.694 -1.607 -0.246 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.784 -0.439 -1.257 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.791 0.717 -1.009 0.00 0.00 C+0 HETATM 33 C UNK 0 0.547 0.404 -1.755 0.00 0.00 C+0 HETATM 34 H UNK 0 -1.640 0.595 -3.867 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.169 1.935 -4.847 0.00 0.00 H+0 HETATM 36 H UNK 0 -3.102 1.492 -3.415 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.207 2.490 -3.306 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.318 4.655 -2.383 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.833 4.030 -2.964 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.918 4.035 -5.314 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.755 6.327 -5.370 0.00 0.00 H+0 HETATM 42 H UNK 0 0.497 5.323 -3.911 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.692 3.041 -6.846 0.00 0.00 H+0 HETATM 44 H UNK 0 0.309 1.934 -5.886 0.00 0.00 H+0 HETATM 45 H UNK 0 0.944 2.662 -7.370 0.00 0.00 H+0 HETATM 46 H UNK 0 2.890 3.950 -6.430 0.00 0.00 H+0 HETATM 47 H UNK 0 2.653 3.093 -4.894 0.00 0.00 H+0 HETATM 48 H UNK 0 2.702 4.862 -4.927 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.318 2.263 -1.125 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.000 3.896 -0.166 0.00 0.00 H+0 HETATM 51 H UNK 0 0.425 3.533 -1.145 0.00 0.00 H+0 HETATM 52 H UNK 0 0.121 2.761 1.529 0.00 0.00 H+0 HETATM 53 H UNK 0 1.264 2.056 0.394 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.717 1.313 2.399 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.666 0.398 1.239 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.425 2.121 1.018 0.00 0.00 H+0 HETATM 57 H UNK 0 1.098 0.716 2.667 0.00 0.00 H+0 HETATM 58 H UNK 0 2.487 -1.290 3.050 0.00 0.00 H+0 HETATM 59 H UNK 0 0.993 -1.437 3.968 0.00 0.00 H+0 HETATM 60 H UNK 0 1.789 -2.783 1.368 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.054 -4.383 4.484 0.00 0.00 H+0 HETATM 62 H UNK 0 1.190 -3.282 5.084 0.00 0.00 H+0 HETATM 63 H UNK 0 1.481 -5.012 5.020 0.00 0.00 H+0 HETATM 64 H UNK 0 3.678 -3.747 2.332 0.00 0.00 H+0 HETATM 65 H UNK 0 3.553 -4.899 3.669 0.00 0.00 H+0 HETATM 66 H UNK 0 3.417 -3.169 3.981 0.00 0.00 H+0 HETATM 67 H UNK 0 1.508 -6.236 2.861 0.00 0.00 H+0 HETATM 68 H UNK 0 2.993 -5.685 1.353 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.318 -6.311 1.199 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.839 -5.505 2.669 0.00 0.00 H+0 HETATM 71 H UNK 0 0.009 -4.237 0.020 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.616 -4.310 0.673 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.330 -1.692 3.269 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.473 -3.434 3.452 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.430 -2.620 2.258 0.00 0.00 H+0 HETATM 76 H UNK 0 0.390 -1.923 -0.153 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.564 -1.553 0.415 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.824 -2.540 -0.808 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.815 -0.063 -1.248 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.638 -0.858 -2.259 0.00 0.00 H+0 HETATM 81 H UNK 0 0.365 0.172 -2.809 0.00 0.00 H+0 HETATM 82 H UNK 0 1.090 -0.446 -1.343 0.00 0.00 H+0 HETATM 83 H UNK 0 1.244 1.248 -1.739 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 3 1 11 37 CONECT 3 4 2 38 39 CONECT 4 3 6 5 40 CONECT 5 4 41 CONECT 6 4 8 7 42 CONECT 7 6 8 CONECT 8 6 9 10 7 CONECT 9 8 43 44 45 CONECT 10 8 46 47 48 CONECT 11 12 32 2 49 CONECT 12 13 11 50 51 CONECT 13 14 12 52 53 CONECT 14 16 32 13 15 CONECT 15 14 54 55 56 CONECT 16 14 17 29 CONECT 17 18 16 57 CONECT 18 19 17 58 59 CONECT 19 20 27 18 60 CONECT 20 23 19 21 22 CONECT 21 20 61 62 63 CONECT 22 20 64 65 66 CONECT 23 20 24 25 67 CONECT 24 23 68 CONECT 25 26 23 69 70 CONECT 26 25 27 71 72 CONECT 27 26 19 28 29 CONECT 28 27 73 74 75 CONECT 29 30 27 16 76 CONECT 30 29 31 77 78 CONECT 31 32 30 79 80 CONECT 32 31 14 11 33 CONECT 33 32 81 82 83 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 2 CONECT 38 3 CONECT 39 3 CONECT 40 4 CONECT 41 5 CONECT 42 6 CONECT 43 9 CONECT 44 9 CONECT 45 9 CONECT 46 10 CONECT 47 10 CONECT 48 10 CONECT 49 11 CONECT 50 12 CONECT 51 12 CONECT 52 13 CONECT 53 13 CONECT 54 15 CONECT 55 15 CONECT 56 15 CONECT 57 17 CONECT 58 18 CONECT 59 18 CONECT 60 19 CONECT 61 21 CONECT 62 21 CONECT 63 21 CONECT 64 22 CONECT 65 22 CONECT 66 22 CONECT 67 23 CONECT 68 24 CONECT 69 25 CONECT 70 25 CONECT 71 26 CONECT 72 26 CONECT 73 28 CONECT 74 28 CONECT 75 28 CONECT 76 29 CONECT 77 30 CONECT 78 30 CONECT 79 31 CONECT 80 31 CONECT 81 33 CONECT 82 33 CONECT 83 33 MASTER 0 0 0 0 0 0 0 0 83 0 174 0 END SMILES for NP0025487 (Dyvariabilin G)[H]O[C@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C([H])([H])[H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H] INCHI for NP0025487 (Dyvariabilin G)InChI=1S/C30H50O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-25,31-32H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24+,25-,28+,29-,30+/m0/s1 3D Structure for NP0025487 (Dyvariabilin G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H50O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 458.7270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 458.37600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,5R,7R,11S,14S,15S)-14-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,5R,7R,11S,14S,15S)-14-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C([H])([H])[H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H50O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-25,31-32H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24+,25-,28+,29-,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UMTABACRBSGXGK-MIMKIQIFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00045882 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 14021533 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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