Showing NP-Card for Dyvariabilin F (NP0025486)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:36:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025486 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Dyvariabilin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Dyvariabilin F is found in Dysoxylum variabile. It was first documented in 2011 (PMID: 21975951). Based on a literature review very few articles have been published on Dyvariabilin F. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025486 (Dyvariabilin F)Mrv1652306192119363D 85 89 0 0 0 0 999 V2000 2.6361 -0.7197 -5.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 -1.2897 -4.8665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 -1.9856 -3.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3944 -0.9835 -2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -1.1417 -1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 -2.4022 -1.3617 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7860 -2.6614 0.0852 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3759 -1.4360 0.8238 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0235 -0.0682 0.2007 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0903 0.2834 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 1.1339 1.1999 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2288 1.8032 1.7364 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1279 0.7977 2.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 2.9760 2.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0518 3.9200 3.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5816 4.8707 3.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 4.6812 1.8060 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6857 5.4799 2.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 4.4370 1.0580 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9215 4.9354 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7699 3.3569 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 2.1414 0.4249 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6813 1.3627 -0.7010 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4428 -0.1207 -0.3596 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5359 -0.5074 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 -3.6424 -2.0825 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6648 -4.0517 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 -4.8352 -2.0713 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1616 -5.9957 -2.9359 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0098 -5.5446 -4.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 -6.2007 -5.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -4.3365 -4.6277 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3746 -4.8520 -4.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -3.8472 -6.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 -3.1913 -3.5794 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0544 0.0108 -4.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 -1.5027 -5.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 -0.2078 -6.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 -2.3532 -3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -0.0909 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 -2.2040 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -3.0688 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 -3.4420 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 -1.4761 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 -1.5666 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 0.2125 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 -0.3718 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 1.3032 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 0.7996 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7869 2.2093 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5553 0.0693 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 0.2571 3.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 1.2840 2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 2.5741 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 3.5865 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 3.3771 3.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 5.5301 4.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6874 5.1642 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 4.1284 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 5.7597 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9352 5.2955 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7782 3.5900 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8387 3.2270 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4661 2.4035 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 2.9657 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 2.5806 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 1.6299 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 1.6287 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 0.2096 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 -0.5319 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 -1.4890 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -4.9029 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 -3.2432 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 -4.3606 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 -4.4971 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 -5.2076 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 -6.7804 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -6.4455 -2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 -4.0625 -4.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -5.2980 -3.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -5.6414 -5.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -3.1053 -6.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 -3.4154 -6.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 -4.6696 -6.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -2.7927 -3.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 15 17 1 0 0 0 0 12 14 1 0 0 0 0 6 7 1 0 0 0 0 5 24 1 0 0 0 0 9 8 1 0 0 0 0 8 7 1 0 0 0 0 9 24 1 0 0 0 0 29 28 1 0 0 0 0 30 32 1 0 0 0 0 35 32 1 0 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 24 23 1 0 0 0 0 23 22 1 0 0 0 0 11 22 1 0 0 0 0 11 9 1 0 0 0 0 17 19 1 0 0 0 0 30 31 2 0 0 0 0 12 13 1 0 0 0 0 32 33 1 6 0 0 0 19 20 1 6 0 0 0 26 27 1 1 0 0 0 29 30 1 0 0 0 0 24 25 1 1 0 0 0 26 6 1 0 0 0 0 32 34 1 0 0 0 0 35 3 1 0 0 0 0 9 10 1 6 0 0 0 11 12 1 0 0 0 0 3 4 1 0 0 0 0 19 21 1 0 0 0 0 4 5 2 0 0 0 0 15 16 1 0 0 0 0 6 5 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 14 15 1 0 0 0 0 3 2 1 0 0 0 0 2 1 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 12 50 1 6 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 1 0 0 0 17 58 1 6 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 35 85 1 6 0 0 0 3 39 1 6 0 0 0 4 40 1 0 0 0 0 6 41 1 6 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 11 49 1 1 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 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 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 16 57 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 M END 3D MOL for NP0025486 (Dyvariabilin F)RDKit 3D 85 89 0 0 0 0 0 0 0 0999 V2000 2.6361 -0.7197 -5.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 -1.2897 -4.8665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 -1.9856 -3.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3944 -0.9835 -2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -1.1417 -1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 -2.4022 -1.3617 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7860 -2.6614 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 -1.4360 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0235 -0.0682 0.2007 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0903 0.2834 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 1.1339 1.1999 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2288 1.8032 1.7364 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1279 0.7977 2.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 2.9760 2.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 3.9200 3.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5816 4.8707 3.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 4.6812 1.8060 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6857 5.4799 2.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 4.4370 1.0580 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9215 4.9354 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7699 3.3569 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 2.1414 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 1.3627 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 -0.1207 -0.3596 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5359 -0.5074 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 -3.6424 -2.0825 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6648 -4.0517 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 -4.8352 -2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 -5.9957 -2.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 -5.5446 -4.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 -6.2007 -5.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -4.3365 -4.6277 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3746 -4.8520 -4.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -3.8472 -6.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 -3.1913 -3.5794 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0544 0.0108 -4.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 -1.5027 -5.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 -0.2078 -6.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 -2.3532 -3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -0.0909 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 -2.2040 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -3.0688 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 -3.4420 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 -1.4761 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 -1.5666 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 0.2125 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 -0.3718 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 1.3032 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 0.7996 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7869 2.2093 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5553 0.0693 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 0.2571 3.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 1.2840 2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 2.5741 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 3.5865 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 3.3771 3.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 5.5301 4.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6874 5.1642 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 4.1284 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 5.7597 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9352 5.2955 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7782 3.5900 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8387 3.2270 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4661 2.4035 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 2.9657 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 2.5806 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 1.6299 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 1.6287 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 0.2096 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 -0.5319 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 -1.4890 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -4.9029 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 -3.2432 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 -4.3606 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 -4.4971 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 -5.2076 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 -6.7804 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -6.4455 -2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 -4.0625 -4.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -5.2980 -3.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -5.6414 -5.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -3.1053 -6.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 -3.4154 -6.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 -4.6696 -6.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -2.7927 -3.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 15 17 1 0 12 14 1 0 6 7 1 0 5 24 1 0 9 8 1 0 8 7 1 0 9 24 1 0 29 28 1 0 30 32 1 0 35 32 1 0 26 28 1 0 26 35 1 0 24 23 1 0 23 22 1 0 11 22 1 0 11 9 1 0 17 19 1 0 30 31 2 0 12 13 1 0 32 33 1 6 19 20 1 6 26 27 1 1 29 30 1 0 24 25 1 1 26 6 1 0 32 34 1 0 35 3 1 0 9 10 1 6 11 12 1 0 3 4 1 0 19 21 1 0 4 5 2 0 15 16 1 0 6 5 1 0 17 18 1 0 19 18 1 0 14 15 1 0 3 2 1 0 2 1 1 0 13 51 1 0 13 52 1 0 13 53 1 0 12 50 1 6 14 54 1 0 14 55 1 0 15 56 1 1 17 58 1 6 20 59 1 0 20 60 1 0 20 61 1 0 29 77 1 0 29 78 1 0 28 75 1 0 28 76 1 0 35 85 1 6 3 39 1 6 4 40 1 0 6 41 1 6 8 44 1 0 8 45 1 0 7 42 1 0 7 43 1 0 23 67 1 0 23 68 1 0 22 65 1 0 22 66 1 0 11 49 1 1 33 79 1 0 33 80 1 0 33 81 1 0 27 72 1 0 27 73 1 0 27 74 1 0 25 69 1 0 25 70 1 0 25 71 1 0 34 82 1 0 34 83 1 0 34 84 1 0 10 46 1 0 10 47 1 0 10 48 1 0 21 62 1 0 21 63 1 0 21 64 1 0 16 57 1 0 1 36 1 0 1 37 1 0 1 38 1 0 M END 3D SDF for NP0025486 (Dyvariabilin F)Mrv1652306192119363D 85 89 0 0 0 0 999 V2000 2.6361 -0.7197 -5.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 -1.2897 -4.8665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 -1.9856 -3.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3944 -0.9835 -2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -1.1417 -1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 -2.4022 -1.3617 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7860 -2.6614 0.0852 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3759 -1.4360 0.8238 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0235 -0.0682 0.2007 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0903 0.2834 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 1.1339 1.1999 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2288 1.8032 1.7364 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1279 0.7977 2.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 2.9760 2.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0518 3.9200 3.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5816 4.8707 3.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 4.6812 1.8060 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6857 5.4799 2.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 4.4370 1.0580 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9215 4.9354 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7699 3.3569 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 2.1414 0.4249 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6813 1.3627 -0.7010 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4428 -0.1207 -0.3596 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5359 -0.5074 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 -3.6424 -2.0825 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6648 -4.0517 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 -4.8352 -2.0713 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1616 -5.9957 -2.9359 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0098 -5.5446 -4.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 -6.2007 -5.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -4.3365 -4.6277 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3746 -4.8520 -4.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -3.8472 -6.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 -3.1913 -3.5794 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0544 0.0108 -4.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 -1.5027 -5.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 -0.2078 -6.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 -2.3532 -3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -0.0909 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 -2.2040 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -3.0688 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 -3.4420 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 -1.4761 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 -1.5666 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 0.2125 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 -0.3718 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 1.3032 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 0.7996 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7869 2.2093 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5553 0.0693 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 0.2571 3.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 1.2840 2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 2.5741 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 3.5865 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 3.3771 3.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 5.5301 4.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6874 5.1642 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 4.1284 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 5.7597 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9352 5.2955 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7782 3.5900 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8387 3.2270 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4661 2.4035 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 2.9657 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 2.5806 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 1.6299 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 1.6287 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 0.2096 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 -0.5319 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 -1.4890 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -4.9029 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 -3.2432 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 -4.3606 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 -4.4971 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 -5.2076 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 -6.7804 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -6.4455 -2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 -4.0625 -4.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -5.2980 -3.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -5.6414 -5.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -3.1053 -6.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 -3.4154 -6.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 -4.6696 -6.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -2.7927 -3.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 15 17 1 0 0 0 0 12 14 1 0 0 0 0 6 7 1 0 0 0 0 5 24 1 0 0 0 0 9 8 1 0 0 0 0 8 7 1 0 0 0 0 9 24 1 0 0 0 0 29 28 1 0 0 0 0 30 32 1 0 0 0 0 35 32 1 0 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 24 23 1 0 0 0 0 23 22 1 0 0 0 0 11 22 1 0 0 0 0 11 9 1 0 0 0 0 17 19 1 0 0 0 0 30 31 2 0 0 0 0 12 13 1 0 0 0 0 32 33 1 6 0 0 0 19 20 1 6 0 0 0 26 27 1 1 0 0 0 29 30 1 0 0 0 0 24 25 1 1 0 0 0 26 6 1 0 0 0 0 32 34 1 0 0 0 0 35 3 1 0 0 0 0 9 10 1 6 0 0 0 11 12 1 0 0 0 0 3 4 1 0 0 0 0 19 21 1 0 0 0 0 4 5 2 0 0 0 0 15 16 1 0 0 0 0 6 5 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 14 15 1 0 0 0 0 3 2 1 0 0 0 0 2 1 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 12 50 1 6 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 1 0 0 0 17 58 1 6 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 35 85 1 6 0 0 0 3 39 1 6 0 0 0 4 40 1 0 0 0 0 6 41 1 6 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 11 49 1 1 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 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 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 16 57 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 M END > <DATABASE_ID> NP0025486 > <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])(OC([H])([H])[H])[C@@]4([H])C(C(=O)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([H])([H])[H])C([H])([H])[H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H50O4/c1-18(16-22(32)26-28(4,5)35-26)19-10-14-31(8)21-17-23(34-9)25-27(2,3)24(33)12-13-29(25,6)20(21)11-15-30(19,31)7/h17-20,22-23,25-26,32H,10-16H2,1-9H3/t18-,19-,20-,22+,23-,25-,26-,29+,30-,31+/m0/s1 > <INCHI_KEY> ZDIKMYLORTVTLW-HLMLUNATSA-N > <FORMULA> C31H50O4 > <MOLECULAR_WEIGHT> 486.737 > <EXACT_MASS> 486.37091009 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 85 > <JCHEM_AVERAGE_POLARIZABILITY> 57.96130189098285 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,7R,8S,11S,14S,15S)-14-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one > <ALOGPS_LOGP> 5.71 > <JCHEM_LOGP> 5.7504883726666645 > <ALOGPS_LOGS> -5.91 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.931967237463194 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.098687220590769 > <JCHEM_PKA_STRONGEST_BASIC> -3.1930339308550053 > <JCHEM_POLAR_SURFACE_AREA> 59.06 > <JCHEM_REFRACTIVITY> 140.37770000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.05e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,7R,8S,11S,14S,15S)-14-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025486 (Dyvariabilin F)RDKit 3D 85 89 0 0 0 0 0 0 0 0999 V2000 2.6361 -0.7197 -5.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 -1.2897 -4.8665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 -1.9856 -3.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3944 -0.9835 -2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -1.1417 -1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 -2.4022 -1.3617 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7860 -2.6614 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 -1.4360 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0235 -0.0682 0.2007 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0903 0.2834 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 1.1339 1.1999 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2288 1.8032 1.7364 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1279 0.7977 2.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 2.9760 2.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 3.9200 3.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5816 4.8707 3.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 4.6812 1.8060 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6857 5.4799 2.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 4.4370 1.0580 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9215 4.9354 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7699 3.3569 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 2.1414 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 1.3627 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 -0.1207 -0.3596 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5359 -0.5074 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 -3.6424 -2.0825 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6648 -4.0517 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 -4.8352 -2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 -5.9957 -2.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 -5.5446 -4.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 -6.2007 -5.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -4.3365 -4.6277 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3746 -4.8520 -4.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -3.8472 -6.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 -3.1913 -3.5794 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0544 0.0108 -4.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 -1.5027 -5.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 -0.2078 -6.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 -2.3532 -3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -0.0909 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 -2.2040 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -3.0688 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 -3.4420 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 -1.4761 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 -1.5666 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 0.2125 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 -0.3718 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 1.3032 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 0.7996 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7869 2.2093 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5553 0.0693 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 0.2571 3.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 1.2840 2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 2.5741 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 3.5865 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 3.3771 3.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 5.5301 4.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6874 5.1642 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 4.1284 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 5.7597 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9352 5.2955 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7782 3.5900 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8387 3.2270 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4661 2.4035 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 2.9657 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 2.5806 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 1.6299 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 1.6287 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 0.2096 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 -0.5319 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 -1.4890 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -4.9029 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 -3.2432 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 -4.3606 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 -4.4971 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 -5.2076 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 -6.7804 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -6.4455 -2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 -4.0625 -4.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -5.2980 -3.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -5.6414 -5.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -3.1053 -6.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 -3.4154 -6.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 -4.6696 -6.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -2.7927 -3.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 15 17 1 0 12 14 1 0 6 7 1 0 5 24 1 0 9 8 1 0 8 7 1 0 9 24 1 0 29 28 1 0 30 32 1 0 35 32 1 0 26 28 1 0 26 35 1 0 24 23 1 0 23 22 1 0 11 22 1 0 11 9 1 0 17 19 1 0 30 31 2 0 12 13 1 0 32 33 1 6 19 20 1 6 26 27 1 1 29 30 1 0 24 25 1 1 26 6 1 0 32 34 1 0 35 3 1 0 9 10 1 6 11 12 1 0 3 4 1 0 19 21 1 0 4 5 2 0 15 16 1 0 6 5 1 0 17 18 1 0 19 18 1 0 14 15 1 0 3 2 1 0 2 1 1 0 13 51 1 0 13 52 1 0 13 53 1 0 12 50 1 6 14 54 1 0 14 55 1 0 15 56 1 1 17 58 1 6 20 59 1 0 20 60 1 0 20 61 1 0 29 77 1 0 29 78 1 0 28 75 1 0 28 76 1 0 35 85 1 6 3 39 1 6 4 40 1 0 6 41 1 6 8 44 1 0 8 45 1 0 7 42 1 0 7 43 1 0 23 67 1 0 23 68 1 0 22 65 1 0 22 66 1 0 11 49 1 1 33 79 1 0 33 80 1 0 33 81 1 0 27 72 1 0 27 73 1 0 27 74 1 0 25 69 1 0 25 70 1 0 25 71 1 0 34 82 1 0 34 83 1 0 34 84 1 0 10 46 1 0 10 47 1 0 10 48 1 0 21 62 1 0 21 63 1 0 21 64 1 0 16 57 1 0 1 36 1 0 1 37 1 0 1 38 1 0 M END PDB for NP0025486 (Dyvariabilin F)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 2.636 -0.720 -5.376 0.00 0.00 C+0 HETATM 2 O UNK 0 1.436 -1.290 -4.867 0.00 0.00 O+0 HETATM 3 C UNK 0 1.615 -1.986 -3.632 0.00 0.00 C+0 HETATM 4 C UNK 0 1.394 -0.984 -2.527 0.00 0.00 C+0 HETATM 5 C UNK 0 0.555 -1.142 -1.486 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.302 -2.402 -1.362 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.786 -2.661 0.085 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.376 -1.436 0.824 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.024 -0.068 0.201 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.090 0.283 -0.886 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.927 1.134 1.200 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.229 1.803 1.736 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.128 0.798 2.466 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.883 2.976 2.693 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.052 3.920 3.014 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.582 4.871 3.974 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.509 4.681 1.806 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.686 5.480 2.035 0.00 0.00 O+0 HETATM 19 C UNK 0 -4.812 4.437 1.058 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.922 4.935 -0.351 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.770 3.357 1.451 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.023 2.141 0.425 0.00 0.00 C+0 HETATM 23 C UNK 0 0.681 1.363 -0.701 0.00 0.00 C+0 HETATM 24 C UNK 0 0.443 -0.121 -0.360 0.00 0.00 C+0 HETATM 25 C UNK 0 1.536 -0.507 0.687 0.00 0.00 C+0 HETATM 26 C UNK 0 0.374 -3.642 -2.083 0.00 0.00 C+0 HETATM 27 C UNK 0 1.665 -4.052 -1.331 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.612 -4.835 -2.071 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.162 -5.996 -2.936 0.00 0.00 C+0 HETATM 30 C UNK 0 0.010 -5.545 -4.362 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.506 -6.201 -5.269 0.00 0.00 O+0 HETATM 32 C UNK 0 0.927 -4.337 -4.628 0.00 0.00 C+0 HETATM 33 C UNK 0 2.375 -4.852 -4.640 0.00 0.00 C+0 HETATM 34 C UNK 0 0.619 -3.847 -6.067 0.00 0.00 C+0 HETATM 35 C UNK 0 0.627 -3.191 -3.579 0.00 0.00 C+0 HETATM 36 H UNK 0 3.054 0.011 -4.678 0.00 0.00 H+0 HETATM 37 H UNK 0 3.371 -1.503 -5.586 0.00 0.00 H+0 HETATM 38 H UNK 0 2.399 -0.208 -6.313 0.00 0.00 H+0 HETATM 39 H UNK 0 2.644 -2.353 -3.547 0.00 0.00 H+0 HETATM 40 H UNK 0 2.012 -0.091 -2.579 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.220 -2.204 -1.930 0.00 0.00 H+0 HETATM 42 H UNK 0 0.027 -3.069 0.694 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.556 -3.442 0.083 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.039 -1.476 1.867 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.463 -1.567 0.866 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.105 0.213 -0.479 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.063 -0.372 -1.756 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.980 1.303 -1.268 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.371 0.800 2.087 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.787 2.209 0.886 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.555 0.069 1.774 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.571 0.257 3.238 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.979 1.284 2.949 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.479 2.574 3.632 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.073 3.587 2.277 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.866 3.377 3.497 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.295 5.530 4.064 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.687 5.164 1.289 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.694 4.128 -1.055 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.228 5.760 -0.549 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.935 5.295 -0.554 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.778 3.590 1.092 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.839 3.227 2.535 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.466 2.404 1.008 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.601 2.966 -0.009 0.00 0.00 H+0 HETATM 66 H UNK 0 0.717 2.581 1.104 0.00 0.00 H+0 HETATM 67 H UNK 0 0.241 1.630 -1.670 0.00 0.00 H+0 HETATM 68 H UNK 0 1.743 1.629 -0.755 0.00 0.00 H+0 HETATM 69 H UNK 0 1.613 0.210 1.510 0.00 0.00 H+0 HETATM 70 H UNK 0 2.527 -0.532 0.215 0.00 0.00 H+0 HETATM 71 H UNK 0 1.380 -1.489 1.138 0.00 0.00 H+0 HETATM 72 H UNK 0 2.167 -4.903 -1.787 0.00 0.00 H+0 HETATM 73 H UNK 0 2.398 -3.243 -1.270 0.00 0.00 H+0 HETATM 74 H UNK 0 1.443 -4.361 -0.304 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.596 -4.497 -2.423 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.755 -5.208 -1.050 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.927 -6.780 -2.910 0.00 0.00 H+0 HETATM 78 H UNK 0 0.771 -6.446 -2.586 0.00 0.00 H+0 HETATM 79 H UNK 0 3.089 -4.063 -4.891 0.00 0.00 H+0 HETATM 80 H UNK 0 2.679 -5.298 -3.693 0.00 0.00 H+0 HETATM 81 H UNK 0 2.495 -5.641 -5.393 0.00 0.00 H+0 HETATM 82 H UNK 0 1.341 -3.105 -6.417 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.386 -3.415 -6.136 0.00 0.00 H+0 HETATM 84 H UNK 0 0.664 -4.670 -6.792 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.346 -2.793 -3.917 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 3 1 CONECT 3 35 4 2 39 CONECT 4 3 5 40 CONECT 5 24 4 6 CONECT 6 7 26 5 41 CONECT 7 6 8 42 43 CONECT 8 9 7 44 45 CONECT 9 8 24 11 10 CONECT 10 9 46 47 48 CONECT 11 22 9 12 49 CONECT 12 14 13 11 50 CONECT 13 12 51 52 53 CONECT 14 12 15 54 55 CONECT 15 17 16 14 56 CONECT 16 15 57 CONECT 17 15 19 18 58 CONECT 18 17 19 CONECT 19 17 20 21 18 CONECT 20 19 59 60 61 CONECT 21 19 62 63 64 CONECT 22 23 11 65 66 CONECT 23 24 22 67 68 CONECT 24 5 9 23 25 CONECT 25 24 69 70 71 CONECT 26 28 35 27 6 CONECT 27 26 72 73 74 CONECT 28 29 26 75 76 CONECT 29 28 30 77 78 CONECT 30 32 31 29 CONECT 31 30 CONECT 32 30 35 33 34 CONECT 33 32 79 80 81 CONECT 34 32 82 83 84 CONECT 35 32 26 3 85 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 4 CONECT 41 6 CONECT 42 7 CONECT 43 7 CONECT 44 8 CONECT 45 8 CONECT 46 10 CONECT 47 10 CONECT 48 10 CONECT 49 11 CONECT 50 12 CONECT 51 13 CONECT 52 13 CONECT 53 13 CONECT 54 14 CONECT 55 14 CONECT 56 15 CONECT 57 16 CONECT 58 17 CONECT 59 20 CONECT 60 20 CONECT 61 20 CONECT 62 21 CONECT 63 21 CONECT 64 21 CONECT 65 22 CONECT 66 22 CONECT 67 23 CONECT 68 23 CONECT 69 25 CONECT 70 25 CONECT 71 25 CONECT 72 27 CONECT 73 27 CONECT 74 27 CONECT 75 28 CONECT 76 28 CONECT 77 29 CONECT 78 29 CONECT 79 33 CONECT 80 33 CONECT 81 33 CONECT 82 34 CONECT 83 34 CONECT 84 34 CONECT 85 35 MASTER 0 0 0 0 0 0 0 0 85 0 178 0 END SMILES for NP0025486 (Dyvariabilin F)[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])(OC([H])([H])[H])[C@@]4([H])C(C(=O)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([H])([H])[H])C([H])([H])[H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H] INCHI for NP0025486 (Dyvariabilin F)InChI=1S/C31H50O4/c1-18(16-22(32)26-28(4,5)35-26)19-10-14-31(8)21-17-23(34-9)25-27(2,3)24(33)12-13-29(25,6)20(21)11-15-30(19,31)7/h17-20,22-23,25-26,32H,10-16H2,1-9H3/t18-,19-,20-,22+,23-,25-,26-,29+,30-,31+/m0/s1 3D Structure for NP0025486 (Dyvariabilin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C31H50O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 486.7370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 486.37091 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,7R,8S,11S,14S,15S)-14-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,7R,8S,11S,14S,15S)-14-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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])(OC([H])([H])[H])[C@@]4([H])C(C(=O)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([H])([H])[H])C([H])([H])[H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H50O4/c1-18(16-22(32)26-28(4,5)35-26)19-10-14-31(8)21-17-23(34-9)25-27(2,3)24(33)12-13-29(25,6)20(21)11-15-30(19,31)7/h17-20,22-23,25-26,32H,10-16H2,1-9H3/t18-,19-,20-,22+,23-,25-,26-,29+,30-,31+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZDIKMYLORTVTLW-HLMLUNATSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 15507872 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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