Showing NP-Card for Eutypellacytosporin B (NP0020800)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:09:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:34:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0020800 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Eutypellacytosporin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Eutypellacytosporin B is found in Eutypella sp. D-1. It was first documented in 2019 (PMID: 31702148). Based on a literature review very few articles have been published on (1S,2'S,3S,4''S,5R,5'R,6S)-5'-{[(1R,3S,4R,7S,10S)-5-[(1E)-hept-1-en-1-yl]-4,10-dihydroxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.0¹,³]Undec-5-en-6-yl]methoxy}-4''-methyl-2-methylidene-5''-oxodispiro[bicyclo[3.1.1]Heptane-6,4':2',2''-Bis(oxolane)]-3-yl (3S)-3-hydroxy-2,2-dimethylbutanoate (PMID: 34384145) (PMID: 34384119) (PMID: 34384075) (PMID: 34384026) (PMID: 34383999) (PMID: 34383986). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0020800 (Eutypellacytosporin B)Mrv1652307042107533D 109115 0 0 0 0 999 V2000 2.3180 0.0320 2.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -0.3037 1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 0.7293 0.4761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8396 1.3625 0.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 2.7139 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 3.4026 0.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3767 3.3561 0.5629 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2869 2.8135 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 3.0599 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 4.8567 0.6211 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5114 5.5646 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 5.2230 1.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 0.1080 -0.8648 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5135 -1.3627 -0.9273 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7225 -1.6645 -0.0245 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6643 -1.7171 1.0987 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7253 -2.1733 0.0469 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8550 -3.6485 -0.2393 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5575 -3.9212 -0.9599 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1614 -5.3488 -0.6525 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7838 -6.1568 -1.7437 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0725 -6.8073 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 -5.1844 -2.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -5.5488 -3.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 -3.9249 -2.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 -2.9846 -0.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 -1.9891 0.1712 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2523 -2.0410 1.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 -0.9541 1.8135 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2388 -0.7359 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4571 0.3797 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5206 1.5007 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 2.6162 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 3.7351 -0.3227 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4226 4.9379 0.2489 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5987 5.3452 -0.5971 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2528 6.5561 0.0509 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4406 7.0383 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 0.4251 -0.4246 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5793 -0.3057 -1.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8505 -0.0920 0.4279 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6784 0.0072 1.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6372 -1.2007 1.2283 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6634 -2.2645 1.4062 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6047 -3.1808 0.2050 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2912 -4.3519 0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1841 -3.5620 -0.1690 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2250 -4.1314 -1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 -4.6214 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 -2.4606 -0.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 -1.8573 1.0048 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2047 1.0708 3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 -0.7314 3.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 1.4957 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 3.6433 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0150 2.0705 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 2.2885 2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 2.7745 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4447 3.9755 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7077 2.2188 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 5.1202 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7149 6.0576 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5555 6.2831 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3056 4.8237 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 6.2042 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 0.3604 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 0.6026 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 -1.7539 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 -2.6169 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4395 -0.8552 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -2.4323 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9302 -4.1825 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -3.8494 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 -5.6532 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -5.4483 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -6.9585 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 -6.4799 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 -7.9194 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 -6.5529 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 -1.0340 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 -1.0628 2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -0.0829 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 1.4734 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 2.7159 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 3.4073 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 4.0021 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 4.6982 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 5.7898 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3862 4.5652 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 5.5333 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 7.3558 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5747 6.2374 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0895 6.1765 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9825 7.7747 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 7.5863 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0246 1.4389 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 0.2103 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8724 0.2165 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6794 -1.8103 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5541 -2.8276 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0651 -2.6637 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8925 -4.6378 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -4.8808 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 -3.3091 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2197 -4.5583 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 -4.5888 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 -4.4201 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7622 -5.6063 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 -2.5233 1.8586 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 2 0 0 0 0 7 5 1 6 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 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 6 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 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 19 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 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 1 0 0 0 0 37 38 1 0 0 0 0 31 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 6 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 16 2 1 0 0 0 0 27 17 1 0 0 0 0 51 30 1 0 0 0 0 17 14 1 0 0 0 0 25 19 1 0 0 0 0 43 41 1 0 0 0 0 51 43 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 3 54 1 1 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 9 60 1 0 0 0 0 10 61 1 6 0 0 0 11 62 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 65 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 14 68 1 6 0 0 0 15 69 1 0 0 0 0 15 70 1 0 0 0 0 16 71 1 1 0 0 0 18 72 1 0 0 0 0 18 73 1 0 0 0 0 20 74 1 0 0 0 0 20 75 1 0 0 0 0 21 76 1 6 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 22 79 1 0 0 0 0 27 80 1 6 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 6 0 0 0 40 97 1 0 0 0 0 41 98 1 6 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 45101 1 6 0 0 0 46102 1 0 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 49106 1 0 0 0 0 49107 1 0 0 0 0 49108 1 0 0 0 0 51109 1 1 0 0 0 M END 3D MOL for NP0020800 (Eutypellacytosporin B)RDKit 3D 109115 0 0 0 0 0 0 0 0999 V2000 2.3180 0.0320 2.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -0.3037 1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 0.7293 0.4761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8396 1.3625 0.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 2.7139 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 3.4026 0.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3767 3.3561 0.5629 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2869 2.8135 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 3.0599 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 4.8567 0.6211 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5114 5.5646 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 5.2230 1.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 0.1080 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 -1.3627 -0.9273 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7225 -1.6645 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 -1.7171 1.0987 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7253 -2.1733 0.0469 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8550 -3.6485 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 -3.9212 -0.9599 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1614 -5.3488 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -6.1568 -1.7437 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0725 -6.8073 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 -5.1844 -2.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -5.5488 -3.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 -3.9249 -2.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 -2.9846 -0.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 -1.9891 0.1712 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2523 -2.0410 1.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 -0.9541 1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 -0.7359 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4571 0.3797 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5206 1.5007 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 2.6162 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 3.7351 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 4.9379 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5987 5.3452 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2528 6.5561 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 7.0383 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 0.4251 -0.4246 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5793 -0.3057 -1.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8505 -0.0920 0.4279 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6784 0.0072 1.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6372 -1.2007 1.2283 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6634 -2.2645 1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6047 -3.1808 0.2050 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2912 -4.3519 0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1841 -3.5620 -0.1690 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2250 -4.1314 -1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 -4.6214 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 -2.4606 -0.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 -1.8573 1.0048 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2047 1.0708 3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 -0.7314 3.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 1.4957 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 3.6433 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0150 2.0705 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 2.2885 2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 2.7745 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4447 3.9755 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7077 2.2188 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 5.1202 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7149 6.0576 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5555 6.2831 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3056 4.8237 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 6.2042 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 0.3604 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 0.6026 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 -1.7539 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 -2.6169 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4395 -0.8552 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -2.4323 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9302 -4.1825 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -3.8494 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 -5.6532 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -5.4483 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -6.9585 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 -6.4799 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 -7.9194 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 -6.5529 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 -1.0340 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 -1.0628 2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -0.0829 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 1.4734 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 2.7159 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 3.4073 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 4.0021 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 4.6982 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 5.7898 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3862 4.5652 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 5.5333 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 7.3558 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5747 6.2374 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0895 6.1765 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9825 7.7747 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 7.5863 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0246 1.4389 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 0.2103 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8724 0.2165 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6794 -1.8103 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5541 -2.8276 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0651 -2.6637 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8925 -4.6378 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -4.8808 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 -3.3091 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2197 -4.5583 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 -4.5888 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 -4.4201 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7622 -5.6063 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 -2.5233 1.8586 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 2 0 7 5 1 6 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 0 10 12 1 0 3 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 19 26 1 6 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 31 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 43 42 1 1 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 47 48 1 6 47 49 1 0 47 50 1 0 50 51 1 0 16 2 1 0 27 17 1 0 51 30 1 0 17 14 1 0 25 19 1 0 43 41 1 0 51 43 1 0 1 52 1 0 1 53 1 0 3 54 1 1 8 55 1 0 8 56 1 0 8 57 1 0 9 58 1 0 9 59 1 0 9 60 1 0 10 61 1 6 11 62 1 0 11 63 1 0 11 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 6 15 69 1 0 15 70 1 0 16 71 1 1 18 72 1 0 18 73 1 0 20 74 1 0 20 75 1 0 21 76 1 6 22 77 1 0 22 78 1 0 22 79 1 0 27 80 1 6 29 81 1 0 29 82 1 0 32 83 1 0 33 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 36 89 1 0 36 90 1 0 37 91 1 0 37 92 1 0 38 93 1 0 38 94 1 0 38 95 1 0 39 96 1 6 40 97 1 0 41 98 1 6 44 99 1 0 44100 1 0 45101 1 6 46102 1 0 48103 1 0 48104 1 0 48105 1 0 49106 1 0 49107 1 0 49108 1 0 51109 1 1 M END 3D SDF for NP0020800 (Eutypellacytosporin B)Mrv1652307042107533D 109115 0 0 0 0 999 V2000 2.3180 0.0320 2.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -0.3037 1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 0.7293 0.4761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8396 1.3625 0.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 2.7139 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 3.4026 0.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3767 3.3561 0.5629 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2869 2.8135 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 3.0599 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 4.8567 0.6211 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5114 5.5646 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 5.2230 1.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 0.1080 -0.8648 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5135 -1.3627 -0.9273 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7225 -1.6645 -0.0245 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6643 -1.7171 1.0987 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7253 -2.1733 0.0469 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8550 -3.6485 -0.2393 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5575 -3.9212 -0.9599 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1614 -5.3488 -0.6525 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7838 -6.1568 -1.7437 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0725 -6.8073 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 -5.1844 -2.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -5.5488 -3.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 -3.9249 -2.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 -2.9846 -0.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 -1.9891 0.1712 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2523 -2.0410 1.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 -0.9541 1.8135 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2388 -0.7359 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4571 0.3797 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5206 1.5007 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 2.6162 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 3.7351 -0.3227 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4226 4.9379 0.2489 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5987 5.3452 -0.5971 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2528 6.5561 0.0509 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4406 7.0383 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 0.4251 -0.4246 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5793 -0.3057 -1.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8505 -0.0920 0.4279 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6784 0.0072 1.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6372 -1.2007 1.2283 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6634 -2.2645 1.4062 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6047 -3.1808 0.2050 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2912 -4.3519 0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1841 -3.5620 -0.1690 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2250 -4.1314 -1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 -4.6214 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 -2.4606 -0.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 -1.8573 1.0048 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2047 1.0708 3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 -0.7314 3.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 1.4957 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 3.6433 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0150 2.0705 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 2.2885 2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 2.7745 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4447 3.9755 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7077 2.2188 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 5.1202 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7149 6.0576 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5555 6.2831 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3056 4.8237 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 6.2042 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 0.3604 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 0.6026 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 -1.7539 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 -2.6169 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4395 -0.8552 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -2.4323 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9302 -4.1825 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -3.8494 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 -5.6532 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -5.4483 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -6.9585 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 -6.4799 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 -7.9194 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 -6.5529 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 -1.0340 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 -1.0628 2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -0.0829 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 1.4734 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 2.7159 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 3.4073 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 4.0021 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 4.6982 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 5.7898 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3862 4.5652 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 5.5333 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 7.3558 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5747 6.2374 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0895 6.1765 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9825 7.7747 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 7.5863 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0246 1.4389 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 0.2103 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8724 0.2165 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6794 -1.8103 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5541 -2.8276 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0651 -2.6637 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8925 -4.6378 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -4.8808 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 -3.3091 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2197 -4.5583 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 -4.5888 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 -4.4201 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7622 -5.6063 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 -2.5233 1.8586 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 2 0 0 0 0 7 5 1 6 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 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 6 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 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 19 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 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 1 0 0 0 0 37 38 1 0 0 0 0 31 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 6 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 16 2 1 0 0 0 0 27 17 1 0 0 0 0 51 30 1 0 0 0 0 17 14 1 0 0 0 0 25 19 1 0 0 0 0 43 41 1 0 0 0 0 51 43 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 3 54 1 1 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 9 60 1 0 0 0 0 10 61 1 6 0 0 0 11 62 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 65 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 14 68 1 6 0 0 0 15 69 1 0 0 0 0 15 70 1 0 0 0 0 16 71 1 1 0 0 0 18 72 1 0 0 0 0 18 73 1 0 0 0 0 20 74 1 0 0 0 0 20 75 1 0 0 0 0 21 76 1 6 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 22 79 1 0 0 0 0 27 80 1 6 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 6 0 0 0 40 97 1 0 0 0 0 41 98 1 6 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 45101 1 6 0 0 0 46102 1 0 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 49106 1 0 0 0 0 49107 1 0 0 0 0 49108 1 0 0 0 0 51109 1 1 0 0 0 M END > <DATABASE_ID> NP0020800 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C([H])([H])[H])C(C(=O)O[C@]1([H])C(=C([H])[H])[C@]2([H])C([H])([H])[C@]([H])(C1([H])[H])[C@@]21C([H])([H])[C@]2(OC(=O)[C@@]([H])(C([H])([H])[H])C2([H])[H])O[C@@]1([H])OC([H])([H])C1=C(\C([H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[C@@]22C([H])([H])[C@]([H])(O[H])C(O[C@@]12[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C40H58O11/c1-9-10-11-12-13-14-25-26(31-40(32(49-40)30(25)43)18-29(42)37(7,8)48-31)19-46-35-39(20-38(51-35)17-21(2)33(44)50-38)24-15-27(39)22(3)28(16-24)47-34(45)36(5,6)23(4)41/h13-14,21,23-24,27-32,35,41-43H,3,9-12,15-20H2,1-2,4-8H3/b14-13+/t21-,23-,24+,27-,28-,29-,30+,31-,32-,35+,38+,39-,40+/m0/s1 > <INCHI_KEY> BAZNGCGCXFHYTO-XCQOUSGTSA-N > <FORMULA> C40H58O11 > <MOLECULAR_WEIGHT> 714.893 > <EXACT_MASS> 714.397912688 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 109 > <JCHEM_AVERAGE_POLARIZABILITY> 77.07652602137077 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2'S,3S,4''S,5R,5'R,6S)-5'-{[(1R,3S,4R,7S,10S)-5-[(1E)-hept-1-en-1-yl]-4,10-dihydroxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.0^{1,3}]undec-5-en-6-yl]methoxy}-4''-methyl-2-methylidene-5''-oxodispiro[bicyclo[3.1.1]heptane-6,4':2',2''-bis(oxolane)]-3-yl (3S)-3-hydroxy-2,2-dimethylbutanoate > <ALOGPS_LOGP> 5.44 > <JCHEM_LOGP> 4.516514560666666 > <ALOGPS_LOGS> -5.23 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.971501702493818 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.29538545938793 > <JCHEM_PKA_STRONGEST_BASIC> -2.9128369738988757 > <JCHEM_POLAR_SURFACE_AREA> 153.51 > <JCHEM_REFRACTIVITY> 186.7829 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.25e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2'S,3S,4''S,5R,5'R,6S)-5'-{[(1R,3S,4R,7S,10S)-5-[(1E)-hept-1-en-1-yl]-4,10-dihydroxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.0^{1,3}]undec-5-en-6-yl]methoxy}-4''-methyl-2-methylidene-5''-oxodispiro[bicyclo[3.1.1]heptane-6,4':2',2''-bis(oxolane)]-3-yl (3S)-3-hydroxy-2,2-dimethylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0020800 (Eutypellacytosporin B)RDKit 3D 109115 0 0 0 0 0 0 0 0999 V2000 2.3180 0.0320 2.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -0.3037 1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 0.7293 0.4761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8396 1.3625 0.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 2.7139 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 3.4026 0.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3767 3.3561 0.5629 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2869 2.8135 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 3.0599 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 4.8567 0.6211 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5114 5.5646 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 5.2230 1.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 0.1080 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 -1.3627 -0.9273 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7225 -1.6645 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 -1.7171 1.0987 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7253 -2.1733 0.0469 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8550 -3.6485 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 -3.9212 -0.9599 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1614 -5.3488 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -6.1568 -1.7437 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0725 -6.8073 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 -5.1844 -2.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -5.5488 -3.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 -3.9249 -2.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 -2.9846 -0.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 -1.9891 0.1712 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2523 -2.0410 1.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 -0.9541 1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 -0.7359 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4571 0.3797 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5206 1.5007 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 2.6162 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 3.7351 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 4.9379 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5987 5.3452 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2528 6.5561 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 7.0383 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 0.4251 -0.4246 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5793 -0.3057 -1.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8505 -0.0920 0.4279 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6784 0.0072 1.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6372 -1.2007 1.2283 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6634 -2.2645 1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6047 -3.1808 0.2050 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2912 -4.3519 0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1841 -3.5620 -0.1690 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2250 -4.1314 -1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 -4.6214 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 -2.4606 -0.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 -1.8573 1.0048 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2047 1.0708 3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 -0.7314 3.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 1.4957 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 3.6433 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0150 2.0705 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 2.2885 2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 2.7745 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4447 3.9755 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7077 2.2188 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 5.1202 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7149 6.0576 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5555 6.2831 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3056 4.8237 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 6.2042 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 0.3604 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 0.6026 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 -1.7539 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 -2.6169 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4395 -0.8552 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -2.4323 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9302 -4.1825 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -3.8494 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 -5.6532 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -5.4483 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -6.9585 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 -6.4799 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 -7.9194 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 -6.5529 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 -1.0340 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 -1.0628 2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -0.0829 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 1.4734 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 2.7159 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 3.4073 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 4.0021 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 4.6982 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 5.7898 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3862 4.5652 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 5.5333 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 7.3558 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5747 6.2374 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0895 6.1765 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9825 7.7747 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 7.5863 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0246 1.4389 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 0.2103 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8724 0.2165 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6794 -1.8103 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5541 -2.8276 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0651 -2.6637 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8925 -4.6378 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -4.8808 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 -3.3091 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2197 -4.5583 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 -4.5888 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 -4.4201 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7622 -5.6063 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 -2.5233 1.8586 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 2 0 7 5 1 6 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 0 10 12 1 0 3 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 19 26 1 6 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 31 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 43 42 1 1 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 47 48 1 6 47 49 1 0 47 50 1 0 50 51 1 0 16 2 1 0 27 17 1 0 51 30 1 0 17 14 1 0 25 19 1 0 43 41 1 0 51 43 1 0 1 52 1 0 1 53 1 0 3 54 1 1 8 55 1 0 8 56 1 0 8 57 1 0 9 58 1 0 9 59 1 0 9 60 1 0 10 61 1 6 11 62 1 0 11 63 1 0 11 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 6 15 69 1 0 15 70 1 0 16 71 1 1 18 72 1 0 18 73 1 0 20 74 1 0 20 75 1 0 21 76 1 6 22 77 1 0 22 78 1 0 22 79 1 0 27 80 1 6 29 81 1 0 29 82 1 0 32 83 1 0 33 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 36 89 1 0 36 90 1 0 37 91 1 0 37 92 1 0 38 93 1 0 38 94 1 0 38 95 1 0 39 96 1 6 40 97 1 0 41 98 1 6 44 99 1 0 44100 1 0 45101 1 6 46102 1 0 48103 1 0 48104 1 0 48105 1 0 49106 1 0 49107 1 0 49108 1 0 51109 1 1 M END PDB for NP0020800 (Eutypellacytosporin B)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 2.318 0.032 2.784 0.00 0.00 C+0 HETATM 2 C UNK 0 2.501 -0.304 1.513 0.00 0.00 C+0 HETATM 3 C UNK 0 2.553 0.729 0.476 0.00 0.00 C+0 HETATM 4 O UNK 0 3.840 1.363 0.430 0.00 0.00 O+0 HETATM 5 C UNK 0 4.015 2.714 0.617 0.00 0.00 C+0 HETATM 6 O UNK 0 2.984 3.403 0.836 0.00 0.00 O+0 HETATM 7 C UNK 0 5.377 3.356 0.563 0.00 0.00 C+0 HETATM 8 C UNK 0 6.287 2.813 1.613 0.00 0.00 C+0 HETATM 9 C UNK 0 6.012 3.060 -0.803 0.00 0.00 C+0 HETATM 10 C UNK 0 5.194 4.857 0.621 0.00 0.00 C+0 HETATM 11 C UNK 0 6.511 5.565 0.571 0.00 0.00 C+0 HETATM 12 O UNK 0 4.403 5.223 1.709 0.00 0.00 O+0 HETATM 13 C UNK 0 2.218 0.108 -0.865 0.00 0.00 C+0 HETATM 14 C UNK 0 2.514 -1.363 -0.927 0.00 0.00 C+0 HETATM 15 C UNK 0 3.723 -1.665 -0.025 0.00 0.00 C+0 HETATM 16 C UNK 0 2.664 -1.717 1.099 0.00 0.00 C+0 HETATM 17 C UNK 0 1.725 -2.173 0.047 0.00 0.00 C+0 HETATM 18 C UNK 0 1.855 -3.648 -0.239 0.00 0.00 C+0 HETATM 19 C UNK 0 0.558 -3.921 -0.960 0.00 0.00 C+0 HETATM 20 C UNK 0 0.161 -5.349 -0.653 0.00 0.00 C+0 HETATM 21 C UNK 0 0.784 -6.157 -1.744 0.00 0.00 C+0 HETATM 22 C UNK 0 2.072 -6.807 -1.285 0.00 0.00 C+0 HETATM 23 C UNK 0 1.038 -5.184 -2.822 0.00 0.00 C+0 HETATM 24 O UNK 0 1.422 -5.549 -3.985 0.00 0.00 O+0 HETATM 25 O UNK 0 0.801 -3.925 -2.369 0.00 0.00 O+0 HETATM 26 O UNK 0 -0.350 -2.985 -0.581 0.00 0.00 O+0 HETATM 27 C UNK 0 0.272 -1.989 0.171 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.252 -2.041 1.430 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.030 -0.954 1.813 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.239 -0.736 1.010 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.457 0.380 0.332 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.521 1.501 0.317 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.725 2.616 -0.359 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.704 3.735 -0.323 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.423 4.938 0.249 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.599 5.345 -0.597 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.253 6.556 0.051 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.441 7.038 -0.720 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.737 0.425 -0.425 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.579 -0.306 -1.626 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.851 -0.092 0.428 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.678 0.007 1.874 0.00 0.00 O+0 HETATM 43 C UNK 0 -4.637 -1.201 1.228 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.663 -2.264 1.406 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.605 -3.181 0.205 0.00 0.00 C+0 HETATM 46 O UNK 0 -6.291 -4.352 0.509 0.00 0.00 O+0 HETATM 47 C UNK 0 -4.184 -3.562 -0.169 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.225 -4.131 -1.572 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.633 -4.621 0.749 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.332 -2.461 -0.217 0.00 0.00 O+0 HETATM 51 C UNK 0 -3.267 -1.857 1.005 0.00 0.00 C+0 HETATM 52 H UNK 0 2.205 1.071 3.069 0.00 0.00 H+0 HETATM 53 H UNK 0 2.276 -0.731 3.580 0.00 0.00 H+0 HETATM 54 H UNK 0 1.785 1.496 0.686 0.00 0.00 H+0 HETATM 55 H UNK 0 6.925 3.643 2.007 0.00 0.00 H+0 HETATM 56 H UNK 0 7.015 2.071 1.184 0.00 0.00 H+0 HETATM 57 H UNK 0 5.753 2.289 2.431 0.00 0.00 H+0 HETATM 58 H UNK 0 5.168 2.775 -1.492 0.00 0.00 H+0 HETATM 59 H UNK 0 6.445 3.975 -1.253 0.00 0.00 H+0 HETATM 60 H UNK 0 6.708 2.219 -0.761 0.00 0.00 H+0 HETATM 61 H UNK 0 4.591 5.120 -0.296 0.00 0.00 H+0 HETATM 62 H UNK 0 6.715 6.058 1.538 0.00 0.00 H+0 HETATM 63 H UNK 0 6.556 6.283 -0.273 0.00 0.00 H+0 HETATM 64 H UNK 0 7.306 4.824 0.389 0.00 0.00 H+0 HETATM 65 H UNK 0 4.528 6.204 1.901 0.00 0.00 H+0 HETATM 66 H UNK 0 1.189 0.360 -1.164 0.00 0.00 H+0 HETATM 67 H UNK 0 2.894 0.603 -1.609 0.00 0.00 H+0 HETATM 68 H UNK 0 2.655 -1.754 -1.931 0.00 0.00 H+0 HETATM 69 H UNK 0 4.175 -2.617 -0.284 0.00 0.00 H+0 HETATM 70 H UNK 0 4.439 -0.855 0.070 0.00 0.00 H+0 HETATM 71 H UNK 0 2.911 -2.432 1.904 0.00 0.00 H+0 HETATM 72 H UNK 0 1.930 -4.183 0.731 0.00 0.00 H+0 HETATM 73 H UNK 0 2.713 -3.849 -0.915 0.00 0.00 H+0 HETATM 74 H UNK 0 0.570 -5.653 0.356 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.938 -5.448 -0.618 0.00 0.00 H+0 HETATM 76 H UNK 0 0.077 -6.958 -2.051 0.00 0.00 H+0 HETATM 77 H UNK 0 2.923 -6.480 -1.949 0.00 0.00 H+0 HETATM 78 H UNK 0 1.977 -7.919 -1.321 0.00 0.00 H+0 HETATM 79 H UNK 0 2.343 -6.553 -0.247 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.037 -1.034 -0.306 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.309 -1.063 2.896 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.378 -0.083 1.776 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.594 1.473 0.870 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.620 2.716 -0.937 0.00 0.00 H+0 HETATM 85 H UNK 0 0.128 3.407 0.306 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.419 4.002 -1.359 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.849 4.698 1.268 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.738 5.790 0.430 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.386 4.565 -0.617 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.286 5.533 -1.629 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.469 7.356 0.086 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.575 6.237 1.067 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.090 6.176 -0.947 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.982 7.775 -0.095 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.119 7.586 -1.629 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.025 1.439 -0.770 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.886 0.210 -2.132 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.872 0.217 0.103 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.679 -1.810 1.406 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.554 -2.828 2.338 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.065 -2.664 -0.658 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.893 -4.638 -0.223 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.421 -4.881 -1.746 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.076 -3.309 -2.321 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.220 -4.558 -1.811 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.132 -4.589 1.740 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.538 -4.420 0.841 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.762 -5.606 0.258 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.111 -2.523 1.859 0.00 0.00 H+0 CONECT 1 2 52 53 CONECT 2 1 3 16 CONECT 3 2 4 13 54 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 9 10 CONECT 8 7 55 56 57 CONECT 9 7 58 59 60 CONECT 10 7 11 12 61 CONECT 11 10 62 63 64 CONECT 12 10 65 CONECT 13 3 14 66 67 CONECT 14 13 15 17 68 CONECT 15 14 16 69 70 CONECT 16 15 17 2 71 CONECT 17 16 18 27 14 CONECT 18 17 19 72 73 CONECT 19 18 20 26 25 CONECT 20 19 21 74 75 CONECT 21 20 22 23 76 CONECT 22 21 77 78 79 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 19 CONECT 26 19 27 CONECT 27 26 28 17 80 CONECT 28 27 29 CONECT 29 28 30 81 82 CONECT 30 29 31 51 CONECT 31 30 32 39 CONECT 32 31 33 83 CONECT 33 32 34 84 CONECT 34 33 35 85 86 CONECT 35 34 36 87 88 CONECT 36 35 37 89 90 CONECT 37 36 38 91 92 CONECT 38 37 93 94 95 CONECT 39 31 40 41 96 CONECT 40 39 97 CONECT 41 39 42 43 98 CONECT 42 41 43 CONECT 43 42 44 41 51 CONECT 44 43 45 99 100 CONECT 45 44 46 47 101 CONECT 46 45 102 CONECT 47 45 48 49 50 CONECT 48 47 103 104 105 CONECT 49 47 106 107 108 CONECT 50 47 51 CONECT 51 50 30 43 109 CONECT 52 1 CONECT 53 1 CONECT 54 3 CONECT 55 8 CONECT 56 8 CONECT 57 8 CONECT 58 9 CONECT 59 9 CONECT 60 9 CONECT 61 10 CONECT 62 11 CONECT 63 11 CONECT 64 11 CONECT 65 12 CONECT 66 13 CONECT 67 13 CONECT 68 14 CONECT 69 15 CONECT 70 15 CONECT 71 16 CONECT 72 18 CONECT 73 18 CONECT 74 20 CONECT 75 20 CONECT 76 21 CONECT 77 22 CONECT 78 22 CONECT 79 22 CONECT 80 27 CONECT 81 29 CONECT 82 29 CONECT 83 32 CONECT 84 33 CONECT 85 34 CONECT 86 34 CONECT 87 35 CONECT 88 35 CONECT 89 36 CONECT 90 36 CONECT 91 37 CONECT 92 37 CONECT 93 38 CONECT 94 38 CONECT 95 38 CONECT 96 39 CONECT 97 40 CONECT 98 41 CONECT 99 44 CONECT 100 44 CONECT 101 45 CONECT 102 46 CONECT 103 48 CONECT 104 48 CONECT 105 48 CONECT 106 49 CONECT 107 49 CONECT 108 49 CONECT 109 51 MASTER 0 0 0 0 0 0 0 0 109 0 230 0 END SMILES for NP0020800 (Eutypellacytosporin B)[H]O[C@@]([H])(C([H])([H])[H])C(C(=O)O[C@]1([H])C(=C([H])[H])[C@]2([H])C([H])([H])[C@]([H])(C1([H])[H])[C@@]21C([H])([H])[C@]2(OC(=O)[C@@]([H])(C([H])([H])[H])C2([H])[H])O[C@@]1([H])OC([H])([H])C1=C(\C([H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[C@@]22C([H])([H])[C@]([H])(O[H])C(O[C@@]12[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0020800 (Eutypellacytosporin B)InChI=1S/C40H58O11/c1-9-10-11-12-13-14-25-26(31-40(32(49-40)30(25)43)18-29(42)37(7,8)48-31)19-46-35-39(20-38(51-35)17-21(2)33(44)50-38)24-15-27(39)22(3)28(16-24)47-34(45)36(5,6)23(4)41/h13-14,21,23-24,27-32,35,41-43H,3,9-12,15-20H2,1-2,4-8H3/b14-13+/t21-,23-,24+,27-,28-,29-,30+,31-,32-,35+,38+,39-,40+/m0/s1 3D Structure for NP0020800 (Eutypellacytosporin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C40H58O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 714.8930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 714.39791 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2'S,3S,4''S,5R,5'R,6S)-5'-{[(1R,3S,4R,7S,10S)-5-[(1E)-hept-1-en-1-yl]-4,10-dihydroxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.0^{1,3}]undec-5-en-6-yl]methoxy}-4''-methyl-2-methylidene-5''-oxodispiro[bicyclo[3.1.1]heptane-6,4':2',2''-bis(oxolane)]-3-yl (3S)-3-hydroxy-2,2-dimethylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2'S,3S,4''S,5R,5'R,6S)-5'-{[(1R,3S,4R,7S,10S)-5-[(1E)-hept-1-en-1-yl]-4,10-dihydroxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.0^{1,3}]undec-5-en-6-yl]methoxy}-4''-methyl-2-methylidene-5''-oxodispiro[bicyclo[3.1.1]heptane-6,4':2',2''-bis(oxolane)]-3-yl (3S)-3-hydroxy-2,2-dimethylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC\C=C\C1=C(CO[C@@H]2O[C@]3(C[C@H](C)C(=O)O3)C[C@@]22[C@@H]3C[C@H]2C(=C)[C@H](C3)OC(=O)C(C)(C)[C@H](C)O)[C@@H]2OC(C)(C)[C@@H](O)C[C@@]22O[C@H]2[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H58O11/c1-9-10-11-12-13-14-25-26(31-40(32(49-40)30(25)43)18-29(42)37(7,8)48-31)19-46-35-39(20-38(51-35)17-21(2)33(44)50-38)24-15-27(39)22(3)28(16-24)47-34(45)36(5,6)23(4)41/h13-14,21,23-24,27-32,35,41-43H,3,9-12,15-20H2,1-2,4-8H3/b14-13+/t21-,23-,24+,27-,28-,29-,30+,31-,32-,35+,38+,39-,40+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BAZNGCGCXFHYTO-XCQOUSGTSA-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 | NPA025540 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 145721294 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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