Showing NP-Card for Terreolide F (NP0012763)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:03:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:12:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0012763 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Terreolide F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Terreolide F is found in Tricholoma terreum. Based on a literature review very few articles have been published on (1S)-1-[(1S,3R)-3-{2-[(1S,2S,5R,5'S)-5-hydroxy-1,6,6-trimethyl-4-oxo-3,7-dioxaspiro[bicyclo[3.2.1]Octane-2,2'-oxane]-5'-yl]ethyl}-2,2-dimethyl-6-methylidenecyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0012763 (Terreolide F)Mrv1652307012122003D 87 91 0 0 0 0 999 V2000 4.0108 -3.2785 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -2.0095 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 -1.4762 2.3882 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0226 -0.5483 2.2588 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5649 -0.6862 0.8201 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1657 -0.3194 0.5914 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3040 1.0497 0.9083 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7854 1.2366 0.6144 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1400 1.0063 -0.8082 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5933 1.3904 -0.9938 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4272 0.6742 0.0430 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9675 0.8434 1.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 0.4036 1.4961 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4483 -0.7054 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4853 -1.5147 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 -2.7077 0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8134 -0.8637 0.2887 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7852 -1.6638 0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5914 0.4168 1.1083 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8601 1.2292 0.0275 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8736 2.6818 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4638 0.9274 -1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2124 -0.2125 -1.0361 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0988 -1.1713 -2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6709 0.2015 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -0.1939 -0.1272 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9383 -0.1379 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 1.1445 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -1.1944 -0.1613 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1212 -0.7040 -0.2790 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4246 0.1223 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1295 1.2242 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4828 2.1364 -2.5148 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3824 3.4760 -1.7797 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0782 3.2126 -0.5816 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7608 1.8895 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9768 1.3454 0.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9319 -1.8982 -0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8291 -2.3254 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6368 -3.5709 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 -1.6775 1.5557 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -3.8915 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -3.7384 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 -0.9576 2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 -2.3288 3.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -0.9210 2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 0.4733 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 -1.8232 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -1.0157 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1253 -0.6219 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 1.7796 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 1.3788 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 2.3098 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 1.5367 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 -0.1019 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9798 1.0658 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 2.4799 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3601 0.5537 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 -0.6680 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4749 -2.6002 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5279 0.8823 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 0.1897 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6542 2.9080 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0387 3.2815 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 2.9931 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2324 -1.8418 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0645 -1.7405 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0785 -0.5710 -3.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7614 1.2538 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 -0.4185 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2297 0.0974 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -1.0881 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 0.7709 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 -0.0570 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 1.8111 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 1.6954 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 1.1638 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -1.9099 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 -0.3165 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 -0.1706 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 2.0602 -3.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 2.0064 -2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8074 4.2950 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 3.6305 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7325 -3.7069 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0389 -4.4089 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6308 -3.4710 0.7907 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 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 1 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 30 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 29 2 1 0 0 0 0 36 32 1 0 0 0 0 13 8 1 0 0 0 0 23 17 1 0 0 0 0 20 11 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 48 1 6 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 1 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 21 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 25 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 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 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 6 0 0 0 30 79 1 1 0 0 0 31 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 M END 3D MOL for NP0012763 (Terreolide F)RDKit 3D 87 91 0 0 0 0 0 0 0 0999 V2000 4.0108 -3.2785 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -2.0095 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 -1.4762 2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -0.5483 2.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 -0.6862 0.8201 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1657 -0.3194 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 1.0497 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 1.2366 0.6144 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1400 1.0063 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5933 1.3904 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4272 0.6742 0.0430 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9675 0.8434 1.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 0.4036 1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4483 -0.7054 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4853 -1.5147 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 -2.7077 0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8134 -0.8637 0.2887 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7852 -1.6638 0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5914 0.4168 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8601 1.2292 0.0275 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8736 2.6818 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4638 0.9274 -1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2124 -0.2125 -1.0361 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0988 -1.1713 -2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6709 0.2015 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -0.1939 -0.1272 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9383 -0.1379 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 1.1445 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -1.1944 -0.1613 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1212 -0.7040 -0.2790 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4246 0.1223 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1295 1.2242 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4828 2.1364 -2.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3824 3.4760 -1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0782 3.2126 -0.5816 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7608 1.8895 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9768 1.3454 0.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9319 -1.8982 -0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8291 -2.3254 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6368 -3.5709 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 -1.6775 1.5557 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -3.8915 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -3.7384 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 -0.9576 2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 -2.3288 3.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -0.9210 2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 0.4733 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 -1.8232 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -1.0157 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1253 -0.6219 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 1.7796 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 1.3788 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 2.3098 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 1.5367 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 -0.1019 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9798 1.0658 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 2.4799 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3601 0.5537 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 -0.6680 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4749 -2.6002 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5279 0.8823 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 0.1897 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6542 2.9080 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0387 3.2815 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 2.9931 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2324 -1.8418 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0645 -1.7405 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0785 -0.5710 -3.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7614 1.2538 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 -0.4185 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2297 0.0974 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -1.0881 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 0.7709 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 -0.0570 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 1.8111 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 1.6954 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 1.1638 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -1.9099 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 -0.3165 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 -0.1706 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 2.0602 -3.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 2.0064 -2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8074 4.2950 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 3.6305 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7325 -3.7069 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0389 -4.4089 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6308 -3.4710 0.7907 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 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 1 0 11 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 17 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 6 23 25 1 0 5 26 1 0 26 27 1 6 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 30 38 1 0 38 39 1 0 39 40 1 0 39 41 2 0 29 2 1 0 36 32 1 0 13 8 1 0 23 17 1 0 20 11 1 0 1 42 1 0 1 43 1 0 3 44 1 0 3 45 1 0 4 46 1 0 4 47 1 0 5 48 1 6 6 49 1 0 6 50 1 0 7 51 1 0 7 52 1 0 8 53 1 1 9 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 13 58 1 0 13 59 1 0 18 60 1 0 19 61 1 0 19 62 1 0 21 63 1 0 21 64 1 0 21 65 1 0 24 66 1 0 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 25 71 1 0 27 72 1 0 27 73 1 0 27 74 1 0 28 75 1 0 28 76 1 0 28 77 1 0 29 78 1 6 30 79 1 1 31 80 1 0 33 81 1 0 33 82 1 0 34 83 1 0 34 84 1 0 40 85 1 0 40 86 1 0 40 87 1 0 M END 3D SDF for NP0012763 (Terreolide F)Mrv1652307012122003D 87 91 0 0 0 0 999 V2000 4.0108 -3.2785 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -2.0095 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 -1.4762 2.3882 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0226 -0.5483 2.2588 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5649 -0.6862 0.8201 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1657 -0.3194 0.5914 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3040 1.0497 0.9083 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7854 1.2366 0.6144 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1400 1.0063 -0.8082 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5933 1.3904 -0.9938 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4272 0.6742 0.0430 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9675 0.8434 1.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 0.4036 1.4961 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4483 -0.7054 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4853 -1.5147 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 -2.7077 0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8134 -0.8637 0.2887 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7852 -1.6638 0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5914 0.4168 1.1083 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8601 1.2292 0.0275 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8736 2.6818 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4638 0.9274 -1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2124 -0.2125 -1.0361 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0988 -1.1713 -2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6709 0.2015 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -0.1939 -0.1272 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9383 -0.1379 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 1.1445 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -1.1944 -0.1613 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1212 -0.7040 -0.2790 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4246 0.1223 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1295 1.2242 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4828 2.1364 -2.5148 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3824 3.4760 -1.7797 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0782 3.2126 -0.5816 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7608 1.8895 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9768 1.3454 0.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9319 -1.8982 -0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8291 -2.3254 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6368 -3.5709 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 -1.6775 1.5557 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -3.8915 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -3.7384 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 -0.9576 2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 -2.3288 3.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -0.9210 2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 0.4733 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 -1.8232 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -1.0157 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1253 -0.6219 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 1.7796 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 1.3788 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 2.3098 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 1.5367 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 -0.1019 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9798 1.0658 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 2.4799 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3601 0.5537 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 -0.6680 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4749 -2.6002 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5279 0.8823 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 0.1897 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6542 2.9080 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0387 3.2815 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 2.9931 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2324 -1.8418 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0645 -1.7405 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0785 -0.5710 -3.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7614 1.2538 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 -0.4185 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2297 0.0974 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -1.0881 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 0.7709 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 -0.0570 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 1.8111 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 1.6954 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 1.1638 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -1.9099 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 -0.3165 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 -0.1706 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 2.0602 -3.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 2.0064 -2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8074 4.2950 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 3.6305 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7325 -3.7069 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0389 -4.4089 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6308 -3.4710 0.7907 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 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 1 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 30 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 29 2 1 0 0 0 0 36 32 1 0 0 0 0 13 8 1 0 0 0 0 23 17 1 0 0 0 0 20 11 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 48 1 6 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 1 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 21 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 25 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 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 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 6 0 0 0 30 79 1 1 0 0 0 31 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 M END > <DATABASE_ID> NP0012763 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]12C(=O)O[C@]3(OC([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(\[H])=C5/C(=O)OC([H])([H])C5([H])[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3([H])[H])[C@](OC1(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C2([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H46O9/c1-19-8-10-23(28(3,4)25(19)24(39-20(2)33)16-22-13-15-37-26(22)34)11-9-21-12-14-32(38-17-21)30(7)18-31(36,27(35)40-32)29(5,6)41-30/h16,21,23-25,36H,1,8-15,17-18H2,2-7H3/b22-16-/t21-,23-,24-,25+,30-,31-,32-/m0/s1 > <INCHI_KEY> LWNVDKNYCMAGGB-UPTVQSJPSA-N > <FORMULA> C32H46O9 > <MOLECULAR_WEIGHT> 574.711 > <EXACT_MASS> 574.314183061 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 87 > <JCHEM_AVERAGE_POLARIZABILITY> 62.555874671924926 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S)-1-[(1S,3R)-3-{2-[(1S,2S,5R,5'S)-5-hydroxy-1,6,6-trimethyl-4-oxo-3,7-dioxaspiro[bicyclo[3.2.1]octane-2,2'-oxane]-5'-yl]ethyl}-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(3Z)-2-oxooxolan-3-ylidene]ethyl acetate > <ALOGPS_LOGP> 4.22 > <JCHEM_LOGP> 4.505455884333333 > <ALOGPS_LOGS> -5.92 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.247335722388884 > <JCHEM_PKA_STRONGEST_BASIC> -4.007883093844425 > <JCHEM_POLAR_SURFACE_AREA> 117.59000000000003 > <JCHEM_REFRACTIVITY> 149.57110000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.88e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S)-1-[(1S,3R)-3-{2-[(1S,2S,5R,5'S)-5-hydroxy-1,6,6-trimethyl-4-oxo-3,7-dioxaspiro[bicyclo[3.2.1]octane-2,2'-oxane]-5'-yl]ethyl}-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(3Z)-2-oxooxolan-3-ylidene]ethyl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0012763 (Terreolide F)RDKit 3D 87 91 0 0 0 0 0 0 0 0999 V2000 4.0108 -3.2785 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -2.0095 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 -1.4762 2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -0.5483 2.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 -0.6862 0.8201 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1657 -0.3194 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 1.0497 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 1.2366 0.6144 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1400 1.0063 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5933 1.3904 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4272 0.6742 0.0430 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9675 0.8434 1.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 0.4036 1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4483 -0.7054 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4853 -1.5147 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 -2.7077 0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8134 -0.8637 0.2887 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7852 -1.6638 0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5914 0.4168 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8601 1.2292 0.0275 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8736 2.6818 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4638 0.9274 -1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2124 -0.2125 -1.0361 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0988 -1.1713 -2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6709 0.2015 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -0.1939 -0.1272 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9383 -0.1379 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 1.1445 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -1.1944 -0.1613 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1212 -0.7040 -0.2790 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4246 0.1223 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1295 1.2242 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4828 2.1364 -2.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3824 3.4760 -1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0782 3.2126 -0.5816 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7608 1.8895 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9768 1.3454 0.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9319 -1.8982 -0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8291 -2.3254 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6368 -3.5709 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 -1.6775 1.5557 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -3.8915 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -3.7384 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 -0.9576 2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 -2.3288 3.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -0.9210 2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 0.4733 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 -1.8232 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -1.0157 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1253 -0.6219 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 1.7796 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 1.3788 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 2.3098 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 1.5367 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 -0.1019 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9798 1.0658 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 2.4799 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3601 0.5537 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 -0.6680 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4749 -2.6002 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5279 0.8823 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 0.1897 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6542 2.9080 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0387 3.2815 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 2.9931 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2324 -1.8418 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0645 -1.7405 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0785 -0.5710 -3.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7614 1.2538 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 -0.4185 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2297 0.0974 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -1.0881 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 0.7709 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 -0.0570 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 1.8111 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 1.6954 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 1.1638 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -1.9099 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 -0.3165 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 -0.1706 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 2.0602 -3.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 2.0064 -2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8074 4.2950 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 3.6305 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7325 -3.7069 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0389 -4.4089 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6308 -3.4710 0.7907 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 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 1 0 11 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 17 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 6 23 25 1 0 5 26 1 0 26 27 1 6 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 30 38 1 0 38 39 1 0 39 40 1 0 39 41 2 0 29 2 1 0 36 32 1 0 13 8 1 0 23 17 1 0 20 11 1 0 1 42 1 0 1 43 1 0 3 44 1 0 3 45 1 0 4 46 1 0 4 47 1 0 5 48 1 6 6 49 1 0 6 50 1 0 7 51 1 0 7 52 1 0 8 53 1 1 9 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 13 58 1 0 13 59 1 0 18 60 1 0 19 61 1 0 19 62 1 0 21 63 1 0 21 64 1 0 21 65 1 0 24 66 1 0 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 25 71 1 0 27 72 1 0 27 73 1 0 27 74 1 0 28 75 1 0 28 76 1 0 28 77 1 0 29 78 1 6 30 79 1 1 31 80 1 0 33 81 1 0 33 82 1 0 34 83 1 0 34 84 1 0 40 85 1 0 40 86 1 0 40 87 1 0 M END PDB for NP0012763 (Terreolide F)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 4.011 -3.279 0.999 0.00 0.00 C+0 HETATM 2 C UNK 0 3.655 -2.010 1.089 0.00 0.00 C+0 HETATM 3 C UNK 0 3.221 -1.476 2.388 0.00 0.00 C+0 HETATM 4 C UNK 0 2.023 -0.548 2.259 0.00 0.00 C+0 HETATM 5 C UNK 0 1.565 -0.686 0.820 0.00 0.00 C+0 HETATM 6 C UNK 0 0.166 -0.319 0.591 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.304 1.050 0.908 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.785 1.237 0.614 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.140 1.006 -0.808 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.593 1.390 -0.994 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.427 0.674 0.043 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.967 0.843 1.333 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.656 0.404 1.496 0.00 0.00 C+0 HETATM 14 O UNK 0 -4.448 -0.705 -0.327 0.00 0.00 O+0 HETATM 15 C UNK 0 -5.485 -1.515 0.180 0.00 0.00 C+0 HETATM 16 O UNK 0 -5.261 -2.708 0.508 0.00 0.00 O+0 HETATM 17 C UNK 0 -6.813 -0.864 0.289 0.00 0.00 C+0 HETATM 18 O UNK 0 -7.785 -1.664 0.810 0.00 0.00 O+0 HETATM 19 C UNK 0 -6.591 0.417 1.108 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.860 1.229 0.028 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.874 2.682 0.379 0.00 0.00 C+0 HETATM 22 O UNK 0 -6.464 0.927 -1.166 0.00 0.00 O+0 HETATM 23 C UNK 0 -7.212 -0.213 -1.036 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.099 -1.171 -2.182 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.671 0.202 -0.863 0.00 0.00 C+0 HETATM 26 C UNK 0 2.616 -0.194 -0.127 0.00 0.00 C+0 HETATM 27 C UNK 0 1.938 -0.138 -1.511 0.00 0.00 C+0 HETATM 28 C UNK 0 3.167 1.145 0.194 0.00 0.00 C+0 HETATM 29 C UNK 0 3.724 -1.194 -0.161 0.00 0.00 C+0 HETATM 30 C UNK 0 5.121 -0.704 -0.279 0.00 0.00 C+0 HETATM 31 C UNK 0 5.425 0.122 -1.423 0.00 0.00 C+0 HETATM 32 C UNK 0 6.130 1.224 -1.353 0.00 0.00 C+0 HETATM 33 C UNK 0 6.483 2.136 -2.515 0.00 0.00 C+0 HETATM 34 C UNK 0 6.382 3.476 -1.780 0.00 0.00 C+0 HETATM 35 O UNK 0 7.078 3.213 -0.582 0.00 0.00 O+0 HETATM 36 C UNK 0 6.761 1.890 -0.223 0.00 0.00 C+0 HETATM 37 O UNK 0 6.977 1.345 0.887 0.00 0.00 O+0 HETATM 38 O UNK 0 5.932 -1.898 -0.418 0.00 0.00 O+0 HETATM 39 C UNK 0 6.829 -2.325 0.514 0.00 0.00 C+0 HETATM 40 C UNK 0 7.637 -3.571 0.306 0.00 0.00 C+0 HETATM 41 O UNK 0 6.986 -1.678 1.556 0.00 0.00 O+0 HETATM 42 H UNK 0 3.973 -3.892 1.890 0.00 0.00 H+0 HETATM 43 H UNK 0 4.341 -3.738 0.071 0.00 0.00 H+0 HETATM 44 H UNK 0 4.059 -0.958 2.938 0.00 0.00 H+0 HETATM 45 H UNK 0 2.936 -2.329 3.036 0.00 0.00 H+0 HETATM 46 H UNK 0 1.191 -0.921 2.891 0.00 0.00 H+0 HETATM 47 H UNK 0 2.237 0.473 2.561 0.00 0.00 H+0 HETATM 48 H UNK 0 1.566 -1.823 0.679 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.460 -1.016 1.234 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.125 -0.622 -0.441 0.00 0.00 H+0 HETATM 51 H UNK 0 0.209 1.780 0.250 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.164 1.379 1.932 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.002 2.310 0.854 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.497 1.537 -1.533 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.094 -0.102 -1.008 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.980 1.066 -1.989 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.759 2.480 -0.859 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.360 0.554 2.534 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.636 -0.668 1.180 0.00 0.00 H+0 HETATM 60 H UNK 0 -7.475 -2.600 0.774 0.00 0.00 H+0 HETATM 61 H UNK 0 -7.528 0.882 1.412 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.889 0.190 1.931 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.654 2.908 1.132 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.039 3.281 -0.549 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.887 2.993 0.774 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.232 -1.842 -2.096 0.00 0.00 H+0 HETATM 67 H UNK 0 -8.065 -1.740 -2.226 0.00 0.00 H+0 HETATM 68 H UNK 0 -7.079 -0.571 -3.118 0.00 0.00 H+0 HETATM 69 H UNK 0 -8.761 1.254 -0.536 0.00 0.00 H+0 HETATM 70 H UNK 0 -9.166 -0.419 -0.061 0.00 0.00 H+0 HETATM 71 H UNK 0 -9.230 0.097 -1.808 0.00 0.00 H+0 HETATM 72 H UNK 0 1.421 -1.088 -1.667 0.00 0.00 H+0 HETATM 73 H UNK 0 1.331 0.771 -1.576 0.00 0.00 H+0 HETATM 74 H UNK 0 2.685 -0.057 -2.325 0.00 0.00 H+0 HETATM 75 H UNK 0 2.511 1.811 0.784 0.00 0.00 H+0 HETATM 76 H UNK 0 3.330 1.695 -0.779 0.00 0.00 H+0 HETATM 77 H UNK 0 4.126 1.164 0.744 0.00 0.00 H+0 HETATM 78 H UNK 0 3.463 -1.910 -1.000 0.00 0.00 H+0 HETATM 79 H UNK 0 5.438 -0.317 0.705 0.00 0.00 H+0 HETATM 80 H UNK 0 5.062 -0.171 -2.395 0.00 0.00 H+0 HETATM 81 H UNK 0 5.755 2.060 -3.325 0.00 0.00 H+0 HETATM 82 H UNK 0 7.533 2.006 -2.795 0.00 0.00 H+0 HETATM 83 H UNK 0 6.807 4.295 -2.365 0.00 0.00 H+0 HETATM 84 H UNK 0 5.319 3.631 -1.498 0.00 0.00 H+0 HETATM 85 H UNK 0 7.732 -3.707 -0.799 0.00 0.00 H+0 HETATM 86 H UNK 0 7.039 -4.409 0.717 0.00 0.00 H+0 HETATM 87 H UNK 0 8.631 -3.471 0.791 0.00 0.00 H+0 CONECT 1 2 42 43 CONECT 2 1 3 29 CONECT 3 2 4 44 45 CONECT 4 3 5 46 47 CONECT 5 4 6 26 48 CONECT 6 5 7 49 50 CONECT 7 6 8 51 52 CONECT 8 7 9 13 53 CONECT 9 8 10 54 55 CONECT 10 9 11 56 57 CONECT 11 10 12 14 20 CONECT 12 11 13 CONECT 13 12 8 58 59 CONECT 14 11 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 23 CONECT 18 17 60 CONECT 19 17 20 61 62 CONECT 20 19 21 22 11 CONECT 21 20 63 64 65 CONECT 22 20 23 CONECT 23 22 24 25 17 CONECT 24 23 66 67 68 CONECT 25 23 69 70 71 CONECT 26 5 27 28 29 CONECT 27 26 72 73 74 CONECT 28 26 75 76 77 CONECT 29 26 30 2 78 CONECT 30 29 31 38 79 CONECT 31 30 32 80 CONECT 32 31 33 36 CONECT 33 32 34 81 82 CONECT 34 33 35 83 84 CONECT 35 34 36 CONECT 36 35 37 32 CONECT 37 36 CONECT 38 30 39 CONECT 39 38 40 41 CONECT 40 39 85 86 87 CONECT 41 39 CONECT 42 1 CONECT 43 1 CONECT 44 3 CONECT 45 3 CONECT 46 4 CONECT 47 4 CONECT 48 5 CONECT 49 6 CONECT 50 6 CONECT 51 7 CONECT 52 7 CONECT 53 8 CONECT 54 9 CONECT 55 9 CONECT 56 10 CONECT 57 10 CONECT 58 13 CONECT 59 13 CONECT 60 18 CONECT 61 19 CONECT 62 19 CONECT 63 21 CONECT 64 21 CONECT 65 21 CONECT 66 24 CONECT 67 24 CONECT 68 24 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 28 CONECT 78 29 CONECT 79 30 CONECT 80 31 CONECT 81 33 CONECT 82 33 CONECT 83 34 CONECT 84 34 CONECT 85 40 CONECT 86 40 CONECT 87 40 MASTER 0 0 0 0 0 0 0 0 87 0 182 0 END SMILES for NP0012763 (Terreolide F)[H]O[C@@]12C(=O)O[C@]3(OC([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(\[H])=C5/C(=O)OC([H])([H])C5([H])[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3([H])[H])[C@](OC1(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C2([H])[H] INCHI for NP0012763 (Terreolide F)InChI=1S/C32H46O9/c1-19-8-10-23(28(3,4)25(19)24(39-20(2)33)16-22-13-15-37-26(22)34)11-9-21-12-14-32(38-17-21)30(7)18-31(36,27(35)40-32)29(5,6)41-30/h16,21,23-25,36H,1,8-15,17-18H2,2-7H3/b22-16-/t21-,23-,24-,25+,30-,31-,32-/m0/s1 3D Structure for NP0012763 (Terreolide F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H46O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 574.7110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 574.31418 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S)-1-[(1S,3R)-3-{2-[(1S,2S,5R,5'S)-5-hydroxy-1,6,6-trimethyl-4-oxo-3,7-dioxaspiro[bicyclo[3.2.1]octane-2,2'-oxane]-5'-yl]ethyl}-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(3Z)-2-oxooxolan-3-ylidene]ethyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S)-1-[(1S,3R)-3-{2-[(1S,2S,5R,5'S)-5-hydroxy-1,6,6-trimethyl-4-oxo-3,7-dioxaspiro[bicyclo[3.2.1]octane-2,2'-oxane]-5'-yl]ethyl}-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(3Z)-2-oxooxolan-3-ylidene]ethyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)O[C@@H](C=C1CCOC1=O)[C@H]1C(=C)CC[C@@H](CC[C@H]2CC[C@]3(OC2)OC(=O)[C@@]2(O)C[C@]3(C)OC2(C)C)C1(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H46O9/c1-19-8-10-23(28(3,4)25(19)24(39-20(2)33)16-22-13-15-37-26(22)34)11-9-21-12-14-32(38-17-21)30(7)18-31(36,27(35)40-32)29(5,6)41-30/h16,21,23-25,36H,1,8-15,17-18H2,2-7H3/t21-,23-,24-,25+,30-,31-,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LWNVDKNYCMAGGB-UPTVQSJPSA-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 | NPA007605 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78440996 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585219 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |