Showing NP-Card for Gilvsin D (NP0008341)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 05:57:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:00:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0008341 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gilvsin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Gilvsin D is found in Phellinus gilvus and Phellinus. It was first documented in 2009 (PMID: 19261312). Based on a literature review very few articles have been published on (2S,5R,6R,10R,13R,14R)-13-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,5,10,14-tetramethyltetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]Hexadec-1(9)-ene-5-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0008341 (Gilvsin D)Mrv1652307012119553D 81 84 0 0 0 0 999 V2000 6.6046 -0.6807 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 0.2414 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -0.0196 -1.5283 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4218 -0.0765 -1.3224 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9132 -0.2755 -2.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -1.2640 -0.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5073 -1.2679 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 -1.5866 -0.6759 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1919 -2.8073 0.1524 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0736 -2.4103 0.9223 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6971 -1.4983 -0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1221 -2.2925 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 -0.6548 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1234 0.3732 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 0.8531 -1.4457 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0694 0.2771 -1.5322 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4915 -0.5622 -0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7158 0.3077 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 1.0448 -0.0502 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2982 2.1324 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 1.5448 -1.2737 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5749 1.4605 -0.8910 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6898 0.4583 0.2127 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2748 1.0410 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6028 -0.6219 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1823 -1.8033 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9209 -0.3868 -0.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3267 -0.0855 0.3714 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9724 -0.6454 1.6838 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4903 -0.9299 1.7224 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7672 1.5703 0.2797 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8176 1.5809 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 2.6710 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 -1.6464 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 -0.5612 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 -0.9916 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1804 0.7474 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 0.8684 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 0.6566 -2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 -2.1329 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 -2.0756 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 -0.3470 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 -1.5983 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 -1.8742 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 -3.6674 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -3.1910 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -2.0009 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 -3.3417 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 -2.1466 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 -3.4010 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 -2.1327 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 0.6657 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 1.9788 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1705 -0.2755 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 1.1455 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 0.0158 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 0.4855 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 1.3368 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 2.6891 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 2.8757 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 1.7836 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8584 2.5985 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 0.9168 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1110 1.1230 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9996 2.4560 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 1.4878 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0662 1.7774 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8370 0.2678 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6230 -0.8549 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 -0.8959 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2026 0.0063 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5884 -1.5680 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 -2.0475 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 -0.4601 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 1.8281 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7650 2.5998 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8241 1.3930 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5971 0.8678 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2354 2.9568 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3748 3.5693 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0008 2.4258 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 14 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 6 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 17 8 1 0 0 0 0 28 19 1 0 0 0 0 17 11 1 0 0 0 0 30 13 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 1 0 0 0 5 39 1 0 0 0 0 6 40 1 6 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 6 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 6 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 1 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END 3D MOL for NP0008341 (Gilvsin D)RDKit 3D 81 84 0 0 0 0 0 0 0 0999 V2000 6.6046 -0.6807 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 0.2414 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -0.0196 -1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4218 -0.0765 -1.3224 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9132 -0.2755 -2.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -1.2640 -0.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5073 -1.2679 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 -1.5866 -0.6759 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1919 -2.8073 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -2.4103 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 -1.4983 -0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1221 -2.2925 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 -0.6548 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1234 0.3732 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 0.8531 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 0.2771 -1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 -0.5622 -0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7158 0.3077 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 1.0448 -0.0502 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2982 2.1324 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 1.5448 -1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5749 1.4605 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6898 0.4583 0.2127 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2748 1.0410 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6028 -0.6219 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1823 -1.8033 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9209 -0.3868 -0.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3267 -0.0855 0.3714 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9724 -0.6454 1.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -0.9299 1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7672 1.5703 0.2797 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8176 1.5809 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 2.6710 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 -1.6464 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 -0.5612 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 -0.9916 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1804 0.7474 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 0.8684 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 0.6566 -2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 -2.1329 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 -2.0756 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 -0.3470 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 -1.5983 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 -1.8742 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 -3.6674 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -3.1910 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -2.0009 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 -3.3417 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 -2.1466 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 -3.4010 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 -2.1327 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 0.6657 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 1.9788 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1705 -0.2755 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 1.1455 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 0.0158 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 0.4855 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 1.3368 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 2.6891 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 2.8757 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 1.7836 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8584 2.5985 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 0.9168 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1110 1.1230 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9996 2.4560 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 1.4878 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0662 1.7774 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8370 0.2678 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6230 -0.8549 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 -0.8959 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2026 0.0063 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5884 -1.5680 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 -2.0475 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 -0.4601 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 1.8281 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7650 2.5998 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8241 1.3930 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5971 0.8678 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2354 2.9568 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3748 3.5693 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0008 2.4258 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 14 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 6 25 26 2 0 25 27 1 0 23 28 1 0 28 29 1 0 29 30 1 0 2 31 1 0 31 32 1 0 31 33 1 0 17 8 1 0 28 19 1 0 17 11 1 0 30 13 1 0 1 34 1 0 1 35 1 0 3 36 1 0 3 37 1 0 4 38 1 1 5 39 1 0 6 40 1 6 7 41 1 0 7 42 1 0 7 43 1 0 8 44 1 6 9 45 1 0 9 46 1 0 10 47 1 0 10 48 1 0 12 49 1 0 12 50 1 0 12 51 1 0 15 52 1 0 15 53 1 0 16 54 1 0 16 55 1 0 18 56 1 0 18 57 1 0 18 58 1 0 20 59 1 0 20 60 1 0 20 61 1 0 21 62 1 0 21 63 1 0 22 64 1 0 22 65 1 0 24 66 1 0 24 67 1 0 24 68 1 0 27 69 1 0 28 70 1 6 29 71 1 0 29 72 1 0 30 73 1 0 30 74 1 0 31 75 1 1 32 76 1 0 32 77 1 0 32 78 1 0 33 79 1 0 33 80 1 0 33 81 1 0 M END 3D SDF for NP0008341 (Gilvsin D)Mrv1652307012119553D 81 84 0 0 0 0 999 V2000 6.6046 -0.6807 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 0.2414 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -0.0196 -1.5283 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4218 -0.0765 -1.3224 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9132 -0.2755 -2.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -1.2640 -0.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5073 -1.2679 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 -1.5866 -0.6759 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1919 -2.8073 0.1524 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0736 -2.4103 0.9223 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6971 -1.4983 -0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1221 -2.2925 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 -0.6548 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1234 0.3732 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 0.8531 -1.4457 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0694 0.2771 -1.5322 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4915 -0.5622 -0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7158 0.3077 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 1.0448 -0.0502 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2982 2.1324 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 1.5448 -1.2737 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5749 1.4605 -0.8910 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6898 0.4583 0.2127 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2748 1.0410 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6028 -0.6219 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1823 -1.8033 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9209 -0.3868 -0.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3267 -0.0855 0.3714 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9724 -0.6454 1.6838 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4903 -0.9299 1.7224 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7672 1.5703 0.2797 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8176 1.5809 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 2.6710 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 -1.6464 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 -0.5612 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 -0.9916 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1804 0.7474 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 0.8684 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 0.6566 -2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 -2.1329 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 -2.0756 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 -0.3470 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 -1.5983 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 -1.8742 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 -3.6674 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -3.1910 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -2.0009 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 -3.3417 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 -2.1466 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 -3.4010 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 -2.1327 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 0.6657 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 1.9788 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1705 -0.2755 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 1.1455 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 0.0158 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 0.4855 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 1.3368 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 2.6891 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 2.8757 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 1.7836 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8584 2.5985 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 0.9168 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1110 1.1230 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9996 2.4560 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 1.4878 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0662 1.7774 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8370 0.2678 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6230 -0.8549 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 -0.8959 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2026 0.0063 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5884 -1.5680 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 -2.0475 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 -0.4601 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 1.8281 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7650 2.5998 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8241 1.3930 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5971 0.8678 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2354 2.9568 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3748 3.5693 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0008 2.4258 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 14 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 6 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 17 8 1 0 0 0 0 28 19 1 0 0 0 0 17 11 1 0 0 0 0 30 13 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 1 0 0 0 5 39 1 0 0 0 0 6 40 1 6 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 6 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 6 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 1 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END > <DATABASE_ID> NP0008341 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]12[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H48O3/c1-18(2)19(3)17-24(31)20(4)21-11-13-30(8)23-9-10-25-27(5,15-16-28(25,6)26(32)33)22(23)12-14-29(21,30)7/h18,20-21,24-25,31H,3,9-17H2,1-2,4-8H3,(H,32,33)/t20-,21+,24+,25+,27+,28+,29+,30-/m0/s1 > <INCHI_KEY> ZZFKHLIWGPVHIE-QEYMEJSQSA-N > <FORMULA> C30H48O3 > <MOLECULAR_WEIGHT> 456.711 > <EXACT_MASS> 456.360345406 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 55.88784068636484 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5R,6R,10R,13R,14R)-13-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,5,10,14-tetramethyltetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-1(9)-ene-5-carboxylic acid > <ALOGPS_LOGP> 6.39 > <JCHEM_LOGP> 6.720795491666667 > <ALOGPS_LOGS> -5.31 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 19.718990973040906 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.745715660459353 > <JCHEM_PKA_STRONGEST_BASIC> -0.7347147850585908 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 135.214 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.24e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5R,6R,10R,13R,14R)-13-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,5,10,14-tetramethyltetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-1(9)-ene-5-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0008341 (Gilvsin D)RDKit 3D 81 84 0 0 0 0 0 0 0 0999 V2000 6.6046 -0.6807 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 0.2414 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -0.0196 -1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4218 -0.0765 -1.3224 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9132 -0.2755 -2.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -1.2640 -0.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5073 -1.2679 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 -1.5866 -0.6759 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1919 -2.8073 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -2.4103 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 -1.4983 -0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1221 -2.2925 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 -0.6548 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1234 0.3732 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 0.8531 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 0.2771 -1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 -0.5622 -0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7158 0.3077 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 1.0448 -0.0502 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2982 2.1324 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 1.5448 -1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5749 1.4605 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6898 0.4583 0.2127 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2748 1.0410 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6028 -0.6219 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1823 -1.8033 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9209 -0.3868 -0.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3267 -0.0855 0.3714 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9724 -0.6454 1.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -0.9299 1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7672 1.5703 0.2797 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8176 1.5809 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 2.6710 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 -1.6464 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 -0.5612 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 -0.9916 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1804 0.7474 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 0.8684 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 0.6566 -2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 -2.1329 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 -2.0756 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 -0.3470 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 -1.5983 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 -1.8742 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 -3.6674 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -3.1910 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -2.0009 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 -3.3417 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 -2.1466 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 -3.4010 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 -2.1327 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 0.6657 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 1.9788 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1705 -0.2755 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 1.1455 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 0.0158 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 0.4855 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 1.3368 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 2.6891 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 2.8757 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 1.7836 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8584 2.5985 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 0.9168 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1110 1.1230 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9996 2.4560 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 1.4878 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0662 1.7774 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8370 0.2678 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6230 -0.8549 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 -0.8959 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2026 0.0063 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5884 -1.5680 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 -2.0475 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 -0.4601 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 1.8281 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7650 2.5998 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8241 1.3930 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5971 0.8678 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2354 2.9568 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3748 3.5693 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0008 2.4258 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 14 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 6 25 26 2 0 25 27 1 0 23 28 1 0 28 29 1 0 29 30 1 0 2 31 1 0 31 32 1 0 31 33 1 0 17 8 1 0 28 19 1 0 17 11 1 0 30 13 1 0 1 34 1 0 1 35 1 0 3 36 1 0 3 37 1 0 4 38 1 1 5 39 1 0 6 40 1 6 7 41 1 0 7 42 1 0 7 43 1 0 8 44 1 6 9 45 1 0 9 46 1 0 10 47 1 0 10 48 1 0 12 49 1 0 12 50 1 0 12 51 1 0 15 52 1 0 15 53 1 0 16 54 1 0 16 55 1 0 18 56 1 0 18 57 1 0 18 58 1 0 20 59 1 0 20 60 1 0 20 61 1 0 21 62 1 0 21 63 1 0 22 64 1 0 22 65 1 0 24 66 1 0 24 67 1 0 24 68 1 0 27 69 1 0 28 70 1 6 29 71 1 0 29 72 1 0 30 73 1 0 30 74 1 0 31 75 1 1 32 76 1 0 32 77 1 0 32 78 1 0 33 79 1 0 33 80 1 0 33 81 1 0 M END PDB for NP0008341 (Gilvsin D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 6.605 -0.681 0.052 0.00 0.00 C+0 HETATM 2 C UNK 0 5.769 0.241 -0.383 0.00 0.00 C+0 HETATM 3 C UNK 0 4.904 -0.020 -1.528 0.00 0.00 C+0 HETATM 4 C UNK 0 3.422 -0.077 -1.322 0.00 0.00 C+0 HETATM 5 O UNK 0 2.913 -0.276 -2.655 0.00 0.00 O+0 HETATM 6 C UNK 0 2.960 -1.264 -0.506 0.00 0.00 C+0 HETATM 7 C UNK 0 3.507 -1.268 0.852 0.00 0.00 C+0 HETATM 8 C UNK 0 1.522 -1.587 -0.676 0.00 0.00 C+0 HETATM 9 C UNK 0 1.192 -2.807 0.152 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.074 -2.410 0.922 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.697 -1.498 -0.078 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.122 -2.293 -1.268 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.794 -0.655 0.435 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.123 0.373 -0.346 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.295 0.853 -1.446 0.00 0.00 C+0 HETATM 16 C UNK 0 0.069 0.277 -1.532 0.00 0.00 C+0 HETATM 17 C UNK 0 0.492 -0.562 -0.368 0.00 0.00 C+0 HETATM 18 C UNK 0 0.716 0.308 0.809 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.425 1.045 -0.050 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.298 2.132 0.956 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.113 1.545 -1.274 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.575 1.460 -0.891 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.690 0.458 0.213 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.275 1.041 1.476 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.603 -0.622 -0.237 0.00 0.00 C+0 HETATM 26 O UNK 0 -6.182 -1.803 -0.297 0.00 0.00 O+0 HETATM 27 O UNK 0 -7.921 -0.387 -0.601 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.327 -0.086 0.371 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.972 -0.645 1.684 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.490 -0.930 1.722 0.00 0.00 C+0 HETATM 31 C UNK 0 5.767 1.570 0.280 0.00 0.00 C+0 HETATM 32 C UNK 0 6.818 1.581 1.363 0.00 0.00 C+0 HETATM 33 C UNK 0 6.114 2.671 -0.727 0.00 0.00 C+0 HETATM 34 H UNK 0 6.650 -1.646 -0.448 0.00 0.00 H+0 HETATM 35 H UNK 0 7.272 -0.561 0.890 0.00 0.00 H+0 HETATM 36 H UNK 0 5.201 -0.992 -2.053 0.00 0.00 H+0 HETATM 37 H UNK 0 5.180 0.747 -2.305 0.00 0.00 H+0 HETATM 38 H UNK 0 3.079 0.868 -0.903 0.00 0.00 H+0 HETATM 39 H UNK 0 2.777 0.657 -2.980 0.00 0.00 H+0 HETATM 40 H UNK 0 3.472 -2.133 -1.055 0.00 0.00 H+0 HETATM 41 H UNK 0 4.292 -2.076 0.979 0.00 0.00 H+0 HETATM 42 H UNK 0 4.003 -0.347 1.213 0.00 0.00 H+0 HETATM 43 H UNK 0 2.749 -1.598 1.640 0.00 0.00 H+0 HETATM 44 H UNK 0 1.377 -1.874 -1.753 0.00 0.00 H+0 HETATM 45 H UNK 0 0.884 -3.667 -0.500 0.00 0.00 H+0 HETATM 46 H UNK 0 1.988 -3.191 0.776 0.00 0.00 H+0 HETATM 47 H UNK 0 0.131 -2.001 1.906 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.691 -3.342 1.079 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.235 -2.147 -1.421 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.054 -3.401 -1.055 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.573 -2.133 -2.191 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.873 0.666 -2.400 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.277 1.979 -1.378 0.00 0.00 H+0 HETATM 54 H UNK 0 0.171 -0.276 -2.488 0.00 0.00 H+0 HETATM 55 H UNK 0 0.795 1.145 -1.560 0.00 0.00 H+0 HETATM 56 H UNK 0 0.145 0.016 1.715 0.00 0.00 H+0 HETATM 57 H UNK 0 1.779 0.486 1.014 0.00 0.00 H+0 HETATM 58 H UNK 0 0.304 1.337 0.582 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.343 2.689 0.722 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.102 2.876 0.829 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.170 1.784 2.000 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.858 2.599 -1.522 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.883 0.917 -2.159 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.111 1.123 -1.825 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.000 2.456 -0.623 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.546 1.488 2.150 0.00 0.00 H+0 HETATM 67 H UNK 0 -7.066 1.777 1.151 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.837 0.268 2.062 0.00 0.00 H+0 HETATM 69 H UNK 0 -8.623 -0.855 -0.030 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.183 -0.896 -0.396 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.203 0.006 2.551 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.588 -1.568 1.856 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.391 -2.047 1.867 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.003 -0.460 2.601 0.00 0.00 H+0 HETATM 75 H UNK 0 4.772 1.828 0.683 0.00 0.00 H+0 HETATM 76 H UNK 0 6.765 2.600 1.835 0.00 0.00 H+0 HETATM 77 H UNK 0 7.824 1.393 0.987 0.00 0.00 H+0 HETATM 78 H UNK 0 6.597 0.868 2.172 0.00 0.00 H+0 HETATM 79 H UNK 0 5.235 2.957 -1.333 0.00 0.00 H+0 HETATM 80 H UNK 0 6.375 3.569 -0.111 0.00 0.00 H+0 HETATM 81 H UNK 0 7.001 2.426 -1.320 0.00 0.00 H+0 CONECT 1 2 34 35 CONECT 2 1 3 31 CONECT 3 2 4 36 37 CONECT 4 3 5 6 38 CONECT 5 4 39 CONECT 6 4 7 8 40 CONECT 7 6 41 42 43 CONECT 8 6 9 17 44 CONECT 9 8 10 45 46 CONECT 10 9 11 47 48 CONECT 11 10 12 13 17 CONECT 12 11 49 50 51 CONECT 13 11 14 30 CONECT 14 13 15 19 CONECT 15 14 16 52 53 CONECT 16 15 17 54 55 CONECT 17 16 18 8 11 CONECT 18 17 56 57 58 CONECT 19 14 20 21 28 CONECT 20 19 59 60 61 CONECT 21 19 22 62 63 CONECT 22 21 23 64 65 CONECT 23 22 24 25 28 CONECT 24 23 66 67 68 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 69 CONECT 28 23 29 19 70 CONECT 29 28 30 71 72 CONECT 30 29 13 73 74 CONECT 31 2 32 33 75 CONECT 32 31 76 77 78 CONECT 33 31 79 80 81 CONECT 34 1 CONECT 35 1 CONECT 36 3 CONECT 37 3 CONECT 38 4 CONECT 39 5 CONECT 40 6 CONECT 41 7 CONECT 42 7 CONECT 43 7 CONECT 44 8 CONECT 45 9 CONECT 46 9 CONECT 47 10 CONECT 48 10 CONECT 49 12 CONECT 50 12 CONECT 51 12 CONECT 52 15 CONECT 53 15 CONECT 54 16 CONECT 55 16 CONECT 56 18 CONECT 57 18 CONECT 58 18 CONECT 59 20 CONECT 60 20 CONECT 61 20 CONECT 62 21 CONECT 63 21 CONECT 64 22 CONECT 65 22 CONECT 66 24 CONECT 67 24 CONECT 68 24 CONECT 69 27 CONECT 70 28 CONECT 71 29 CONECT 72 29 CONECT 73 30 CONECT 74 30 CONECT 75 31 CONECT 76 32 CONECT 77 32 CONECT 78 32 CONECT 79 33 CONECT 80 33 CONECT 81 33 MASTER 0 0 0 0 0 0 0 0 81 0 168 0 END SMILES for NP0008341 (Gilvsin D)[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]12[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0008341 (Gilvsin D)InChI=1S/C30H48O3/c1-18(2)19(3)17-24(31)20(4)21-11-13-30(8)23-9-10-25-27(5,15-16-28(25,6)26(32)33)22(23)12-14-29(21,30)7/h18,20-21,24-25,31H,3,9-17H2,1-2,4-8H3,(H,32,33)/t20-,21+,24+,25+,27+,28+,29+,30-/m0/s1 3D Structure for NP0008341 (Gilvsin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H48O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 456.7110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 456.36035 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5R,6R,10R,13R,14R)-13-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,5,10,14-tetramethyltetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-1(9)-ene-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5R,6R,10R,13R,14R)-13-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,5,10,14-tetramethyltetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-1(9)-ene-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C(=C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@](C)([C@@H]1CC3)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H48O3/c1-18(2)19(3)17-24(31)20(4)21-11-13-30(8)23-9-10-25-27(5,15-16-28(25,6)26(32)33)22(23)12-14-29(21,30)7/h18,20-21,24-25,31H,3,9-17H2,1-2,4-8H3,(H,32,33)/t20-,21+,24+,25+,27+,28+,29+,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZZFKHLIWGPVHIE-QEYMEJSQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA010723 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78441144 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 42611991 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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