Showing NP-Card for Formipinic acid E (NP0020495)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 05:54:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:33:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0020495 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Formipinic acid E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Formipinic acid E is found in Fomitopsis and Fomitopsis pinicola. It was first documented in 2019 (PMID: 31469960). Based on a literature review very few articles have been published on (2R)-2-[(2S,7R,8S,11R,14R,15R)-8-hydroxy-2,6,6,11,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0020495 (Formipinic acid E)Mrv1652307042107523D 79 82 0 0 0 0 999 V2000 6.6431 -2.3936 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1753 -1.1233 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 -0.5570 -2.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 -0.4887 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -1.0751 -0.1918 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2105 -0.2993 1.0443 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5755 0.9985 1.1893 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0474 2.1325 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 2.9418 0.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 2.4800 -0.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 1.0072 1.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6788 2.4739 1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 3.4185 1.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 2.4157 1.7829 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1344 0.9529 1.6131 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1925 0.3395 2.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 0.7557 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 -0.5185 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 -1.5037 0.7762 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8697 -0.9833 0.5929 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0581 0.4774 0.7535 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8467 1.1609 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 -0.8509 -0.3288 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5093 -0.6633 -1.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -2.3211 -0.1153 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5094 -2.7014 -0.3190 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2839 -1.6882 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9579 -2.0019 -1.9999 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2206 -0.2801 -0.6088 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3977 -0.0886 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4478 0.6857 -1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9539 -0.0417 0.1630 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7037 1.4194 0.2678 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4370 1.9397 1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 1.8335 0.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8769 -3.2091 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5238 -2.7591 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 -2.1981 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5553 -1.3758 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6703 0.2218 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 -0.1655 -3.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 0.3988 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 -1.5758 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9243 -2.0100 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 -0.2853 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 -1.0299 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 1.3482 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 3.4491 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 0.6452 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 2.7862 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 2.9941 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 1.1012 3.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 -0.0301 3.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 -0.4743 3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 -2.3868 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -1.9262 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 -1.5925 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 -1.3014 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 0.8997 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 2.2470 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 0.6816 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 -1.0885 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 0.3727 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 -1.2563 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7576 -2.6815 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 -2.8924 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5994 -3.7180 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 -2.8145 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3172 -0.3996 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2803 -0.7611 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4488 0.9636 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1772 0.1800 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0140 1.6044 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 0.9181 -2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 -0.4104 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 1.9416 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9665 2.7257 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 2.3925 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 2.6174 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 18 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 21 11 1 0 0 0 0 32 23 1 0 0 0 0 21 15 1 0 0 0 0 35 17 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 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 1 0 0 0 10 48 1 0 0 0 0 11 49 1 1 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 1 0 0 0 33 76 1 6 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 M END 3D MOL for NP0020495 (Formipinic acid E)RDKit 3D 79 82 0 0 0 0 0 0 0 0999 V2000 6.6431 -2.3936 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1753 -1.1233 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 -0.5570 -2.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 -0.4887 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -1.0751 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 -0.2993 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 0.9985 1.1893 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0474 2.1325 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 2.9418 0.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 2.4800 -0.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 1.0072 1.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6788 2.4739 1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 3.4185 1.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 2.4157 1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 0.9529 1.6131 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1925 0.3395 2.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 0.7557 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 -0.5185 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 -1.5037 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -0.9833 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 0.4774 0.7535 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8467 1.1609 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 -0.8509 -0.3288 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5093 -0.6633 -1.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -2.3211 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5094 -2.7014 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2839 -1.6882 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9579 -2.0019 -1.9999 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2206 -0.2801 -0.6088 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3977 -0.0886 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4478 0.6857 -1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9539 -0.0417 0.1630 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7037 1.4194 0.2678 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4370 1.9397 1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 1.8335 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8769 -3.2091 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5238 -2.7591 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 -2.1981 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5553 -1.3758 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6703 0.2218 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 -0.1655 -3.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 0.3988 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 -1.5758 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9243 -2.0100 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 -0.2853 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 -1.0299 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 1.3482 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 3.4491 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 0.6452 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 2.7862 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 2.9941 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 1.1012 3.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 -0.0301 3.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 -0.4743 3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 -2.3868 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -1.9262 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 -1.5925 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 -1.3014 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 0.8997 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 2.2470 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 0.6816 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 -1.0885 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 0.3727 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 -1.2563 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7576 -2.6815 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 -2.8924 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5994 -3.7180 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 -2.8145 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3172 -0.3996 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2803 -0.7611 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4488 0.9636 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1772 0.1800 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0140 1.6044 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 0.9181 -2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 -0.4104 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 1.9416 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9665 2.7257 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 2.3925 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 2.6174 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 6 18 23 1 0 23 24 1 6 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 1 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 21 11 1 0 32 23 1 0 21 15 1 0 35 17 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 3 40 1 0 3 41 1 0 4 42 1 0 5 43 1 0 5 44 1 0 6 45 1 0 6 46 1 0 7 47 1 1 10 48 1 0 11 49 1 1 14 50 1 0 14 51 1 0 16 52 1 0 16 53 1 0 16 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 20 58 1 0 22 59 1 0 22 60 1 0 22 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 26 67 1 0 26 68 1 0 30 69 1 0 30 70 1 0 30 71 1 0 31 72 1 0 31 73 1 0 31 74 1 0 32 75 1 1 33 76 1 6 34 77 1 0 35 78 1 0 35 79 1 0 M END 3D SDF for NP0020495 (Formipinic acid E)Mrv1652307042107523D 79 82 0 0 0 0 999 V2000 6.6431 -2.3936 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1753 -1.1233 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 -0.5570 -2.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 -0.4887 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -1.0751 -0.1918 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2105 -0.2993 1.0443 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5755 0.9985 1.1893 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0474 2.1325 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 2.9418 0.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 2.4800 -0.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 1.0072 1.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6788 2.4739 1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 3.4185 1.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 2.4157 1.7829 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1344 0.9529 1.6131 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1925 0.3395 2.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 0.7557 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 -0.5185 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 -1.5037 0.7762 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8697 -0.9833 0.5929 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0581 0.4774 0.7535 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8467 1.1609 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 -0.8509 -0.3288 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5093 -0.6633 -1.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -2.3211 -0.1153 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5094 -2.7014 -0.3190 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2839 -1.6882 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9579 -2.0019 -1.9999 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2206 -0.2801 -0.6088 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3977 -0.0886 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4478 0.6857 -1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9539 -0.0417 0.1630 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7037 1.4194 0.2678 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4370 1.9397 1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 1.8335 0.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8769 -3.2091 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5238 -2.7591 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 -2.1981 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5553 -1.3758 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6703 0.2218 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 -0.1655 -3.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 0.3988 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 -1.5758 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9243 -2.0100 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 -0.2853 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 -1.0299 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 1.3482 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 3.4491 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 0.6452 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 2.7862 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 2.9941 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 1.1012 3.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 -0.0301 3.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 -0.4743 3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 -2.3868 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -1.9262 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 -1.5925 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 -1.3014 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 0.8997 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 2.2470 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 0.6816 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 -1.0885 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 0.3727 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 -1.2563 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7576 -2.6815 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 -2.8924 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5994 -3.7180 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 -2.8145 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3172 -0.3996 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2803 -0.7611 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4488 0.9636 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1772 0.1800 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0140 1.6044 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 0.9181 -2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 -0.4104 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 1.9416 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9665 2.7257 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 2.3925 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 2.6174 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 18 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 21 11 1 0 0 0 0 32 23 1 0 0 0 0 21 15 1 0 0 0 0 35 17 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 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 1 0 0 0 10 48 1 0 0 0 0 11 49 1 1 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 1 0 0 0 33 76 1 6 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 M END > <DATABASE_ID> NP0020495 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C(=O)C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H44O5/c1-17(2)9-8-10-18(26(34)35)24-22(32)16-30(7)20-15-21(31)25-27(3,4)23(33)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,18,21,24-25,31H,8,10-16H2,1-7H3,(H,34,35)/t18-,21+,24+,25+,28-,29-,30+/m1/s1 > <INCHI_KEY> GCOVSCFNHYMESP-AZKHBSDNSA-N > <FORMULA> C30H44O5 > <MOLECULAR_WEIGHT> 484.677 > <EXACT_MASS> 484.318874517 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 55.7272298859335 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-[(2S,7R,8S,11R,14R,15R)-8-hydroxy-2,6,6,11,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid > <ALOGPS_LOGP> 4.58 > <JCHEM_LOGP> 4.973910303333334 > <ALOGPS_LOGS> -5.09 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.820493894406017 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.586518056170592 > <JCHEM_PKA_STRONGEST_BASIC> -2.877304436909623 > <JCHEM_POLAR_SURFACE_AREA> 91.67 > <JCHEM_REFRACTIVITY> 137.67350000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.97e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-[(2S,7R,8S,11R,14R,15R)-8-hydroxy-2,6,6,11,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0020495 (Formipinic acid E)RDKit 3D 79 82 0 0 0 0 0 0 0 0999 V2000 6.6431 -2.3936 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1753 -1.1233 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 -0.5570 -2.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 -0.4887 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -1.0751 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 -0.2993 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 0.9985 1.1893 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0474 2.1325 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 2.9418 0.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 2.4800 -0.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 1.0072 1.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6788 2.4739 1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 3.4185 1.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 2.4157 1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 0.9529 1.6131 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1925 0.3395 2.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 0.7557 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 -0.5185 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 -1.5037 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -0.9833 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 0.4774 0.7535 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8467 1.1609 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 -0.8509 -0.3288 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5093 -0.6633 -1.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -2.3211 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5094 -2.7014 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2839 -1.6882 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9579 -2.0019 -1.9999 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2206 -0.2801 -0.6088 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3977 -0.0886 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4478 0.6857 -1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9539 -0.0417 0.1630 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7037 1.4194 0.2678 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4370 1.9397 1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 1.8335 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8769 -3.2091 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5238 -2.7591 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 -2.1981 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5553 -1.3758 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6703 0.2218 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 -0.1655 -3.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 0.3988 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 -1.5758 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9243 -2.0100 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 -0.2853 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 -1.0299 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 1.3482 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 3.4491 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 0.6452 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 2.7862 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 2.9941 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 1.1012 3.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 -0.0301 3.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 -0.4743 3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 -2.3868 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -1.9262 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 -1.5925 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 -1.3014 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 0.8997 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 2.2470 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 0.6816 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 -1.0885 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 0.3727 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 -1.2563 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7576 -2.6815 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 -2.8924 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5994 -3.7180 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 -2.8145 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3172 -0.3996 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2803 -0.7611 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4488 0.9636 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1772 0.1800 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0140 1.6044 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 0.9181 -2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 -0.4104 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 1.9416 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9665 2.7257 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 2.3925 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 2.6174 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 6 18 23 1 0 23 24 1 6 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 1 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 21 11 1 0 32 23 1 0 21 15 1 0 35 17 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 3 40 1 0 3 41 1 0 4 42 1 0 5 43 1 0 5 44 1 0 6 45 1 0 6 46 1 0 7 47 1 1 10 48 1 0 11 49 1 1 14 50 1 0 14 51 1 0 16 52 1 0 16 53 1 0 16 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 20 58 1 0 22 59 1 0 22 60 1 0 22 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 26 67 1 0 26 68 1 0 30 69 1 0 30 70 1 0 30 71 1 0 31 72 1 0 31 73 1 0 31 74 1 0 32 75 1 1 33 76 1 6 34 77 1 0 35 78 1 0 35 79 1 0 M END PDB for NP0020495 (Formipinic acid E)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 6.643 -2.394 -1.138 0.00 0.00 C+0 HETATM 2 C UNK 0 6.175 -1.123 -1.748 0.00 0.00 C+0 HETATM 3 C UNK 0 6.979 -0.557 -2.888 0.00 0.00 C+0 HETATM 4 C UNK 0 5.077 -0.489 -1.312 0.00 0.00 C+0 HETATM 5 C UNK 0 4.316 -1.075 -0.192 0.00 0.00 C+0 HETATM 6 C UNK 0 4.210 -0.299 1.044 0.00 0.00 C+0 HETATM 7 C UNK 0 3.575 0.999 1.189 0.00 0.00 C+0 HETATM 8 C UNK 0 4.047 2.132 0.373 0.00 0.00 C+0 HETATM 9 O UNK 0 4.964 2.942 0.766 0.00 0.00 O+0 HETATM 10 O UNK 0 3.591 2.480 -0.890 0.00 0.00 O+0 HETATM 11 C UNK 0 2.152 1.007 1.538 0.00 0.00 C+0 HETATM 12 C UNK 0 1.679 2.474 1.670 0.00 0.00 C+0 HETATM 13 O UNK 0 2.412 3.418 1.673 0.00 0.00 O+0 HETATM 14 C UNK 0 0.205 2.416 1.783 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.134 0.953 1.613 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.193 0.340 2.957 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.354 0.756 0.802 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.571 -0.519 0.415 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.535 -1.504 0.776 0.00 0.00 C+0 HETATM 20 C UNK 0 0.870 -0.983 0.593 0.00 0.00 C+0 HETATM 21 C UNK 0 1.058 0.477 0.754 0.00 0.00 C+0 HETATM 22 C UNK 0 0.847 1.161 -0.591 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.799 -0.851 -0.329 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.509 -0.663 -1.798 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.080 -2.321 -0.115 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.509 -2.701 -0.319 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.284 -1.688 -1.053 0.00 0.00 C+0 HETATM 28 O UNK 0 -5.958 -2.002 -2.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.221 -0.280 -0.609 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.398 -0.089 0.360 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.448 0.686 -1.734 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.954 -0.042 0.163 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.704 1.419 0.268 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.437 1.940 1.361 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.287 1.833 0.428 0.00 0.00 C+0 HETATM 36 H UNK 0 5.877 -3.209 -1.212 0.00 0.00 H+0 HETATM 37 H UNK 0 7.524 -2.759 -1.698 0.00 0.00 H+0 HETATM 38 H UNK 0 6.936 -2.198 -0.071 0.00 0.00 H+0 HETATM 39 H UNK 0 7.555 -1.376 -3.361 0.00 0.00 H+0 HETATM 40 H UNK 0 7.670 0.222 -2.551 0.00 0.00 H+0 HETATM 41 H UNK 0 6.258 -0.166 -3.662 0.00 0.00 H+0 HETATM 42 H UNK 0 4.807 0.399 -1.806 0.00 0.00 H+0 HETATM 43 H UNK 0 3.383 -1.576 -0.555 0.00 0.00 H+0 HETATM 44 H UNK 0 4.924 -2.010 0.116 0.00 0.00 H+0 HETATM 45 H UNK 0 5.304 -0.285 1.460 0.00 0.00 H+0 HETATM 46 H UNK 0 3.770 -1.030 1.823 0.00 0.00 H+0 HETATM 47 H UNK 0 4.025 1.348 2.252 0.00 0.00 H+0 HETATM 48 H UNK 0 3.326 3.449 -1.109 0.00 0.00 H+0 HETATM 49 H UNK 0 2.029 0.645 2.600 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.155 2.786 2.770 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.221 2.994 0.943 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.036 1.101 3.781 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.248 -0.030 3.131 0.00 0.00 H+0 HETATM 54 H UNK 0 0.483 -0.474 3.189 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.732 -2.387 0.089 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.715 -1.926 1.781 0.00 0.00 H+0 HETATM 57 H UNK 0 1.534 -1.593 1.231 0.00 0.00 H+0 HETATM 58 H UNK 0 1.122 -1.301 -0.476 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.159 0.900 -1.014 0.00 0.00 H+0 HETATM 60 H UNK 0 0.894 2.247 -0.557 0.00 0.00 H+0 HETATM 61 H UNK 0 1.565 0.682 -1.307 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.266 -1.089 -2.461 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.253 0.373 -2.068 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.567 -1.256 -1.995 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.758 -2.682 0.876 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.462 -2.892 -0.859 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.599 -3.718 -0.779 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.002 -2.814 0.691 0.00 0.00 H+0 HETATM 69 H UNK 0 -7.317 -0.400 -0.200 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.280 -0.761 1.229 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.449 0.964 0.682 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.177 0.180 -2.436 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.014 1.604 -1.398 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.572 0.918 -2.337 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.160 -0.410 1.214 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.158 1.942 -0.625 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.966 2.726 1.727 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.957 2.393 -0.497 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.192 2.617 1.238 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 1 3 4 CONECT 3 2 39 40 41 CONECT 4 2 5 42 CONECT 5 4 6 43 44 CONECT 6 5 7 45 46 CONECT 7 6 8 11 47 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 48 CONECT 11 7 12 21 49 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 50 51 CONECT 15 14 16 17 21 CONECT 16 15 52 53 54 CONECT 17 15 18 35 CONECT 18 17 19 23 CONECT 19 18 20 55 56 CONECT 20 19 21 57 58 CONECT 21 20 22 11 15 CONECT 22 21 59 60 61 CONECT 23 18 24 25 32 CONECT 24 23 62 63 64 CONECT 25 23 26 65 66 CONECT 26 25 27 67 68 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 31 32 CONECT 30 29 69 70 71 CONECT 31 29 72 73 74 CONECT 32 29 33 23 75 CONECT 33 32 34 35 76 CONECT 34 33 77 CONECT 35 33 17 78 79 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 3 CONECT 41 3 CONECT 42 4 CONECT 43 5 CONECT 44 5 CONECT 45 6 CONECT 46 6 CONECT 47 7 CONECT 48 10 CONECT 49 11 CONECT 50 14 CONECT 51 14 CONECT 52 16 CONECT 53 16 CONECT 54 16 CONECT 55 19 CONECT 56 19 CONECT 57 20 CONECT 58 20 CONECT 59 22 CONECT 60 22 CONECT 61 22 CONECT 62 24 CONECT 63 24 CONECT 64 24 CONECT 65 25 CONECT 66 25 CONECT 67 26 CONECT 68 26 CONECT 69 30 CONECT 70 30 CONECT 71 30 CONECT 72 31 CONECT 73 31 CONECT 74 31 CONECT 75 32 CONECT 76 33 CONECT 77 34 CONECT 78 35 CONECT 79 35 MASTER 0 0 0 0 0 0 0 0 79 0 164 0 END SMILES for NP0020495 (Formipinic acid E)[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C(=O)C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H] INCHI for NP0020495 (Formipinic acid E)InChI=1S/C30H44O5/c1-17(2)9-8-10-18(26(34)35)24-22(32)16-30(7)20-15-21(31)25-27(3,4)23(33)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,18,21,24-25,31H,8,10-16H2,1-7H3,(H,34,35)/t18-,21+,24+,25+,28-,29-,30+/m1/s1 3D Structure for NP0020495 (Formipinic acid E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H44O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 484.6770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 484.31887 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-[(2S,7R,8S,11R,14R,15R)-8-hydroxy-2,6,6,11,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-[(2S,7R,8S,11R,14R,15R)-8-hydroxy-2,6,6,11,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)=CCC[C@H]([C@H]1C(=O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1[C@@H](O)C3)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H44O5/c1-17(2)9-8-10-18(26(34)35)24-22(32)16-30(7)20-15-21(31)25-27(3,4)23(33)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,18,21,24-25,31H,8,10-16H2,1-7H3,(H,34,35)/t18-,21+,24+,25+,28-,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GCOVSCFNHYMESP-AZKHBSDNSA-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 | NPA026307 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 146682761 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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