Showing NP-Card for Eutypellacytosporin C (NP0020801)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:09:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:34:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0020801 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Eutypellacytosporin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Eutypellacytosporin C 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'R,3S,4''S,5R,5'S,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. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0020801 (Eutypellacytosporin C)Mrv1652307042107533D 109115 0 0 0 0 999 V2000 2.7297 0.4158 3.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -0.0840 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 0.7622 0.8096 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7335 1.4337 0.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 2.7974 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 3.4952 0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2509 3.3800 0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2953 2.8214 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 3.0429 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2278 4.8815 0.3291 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6068 5.3807 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 5.2871 1.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 -0.1304 -0.2964 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4486 -1.5556 -0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8789 -1.5804 0.4076 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1782 -1.5016 1.7745 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0517 -2.2438 1.0868 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3399 -3.7143 1.0418 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0436 -4.3131 1.4940 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1719 -4.7687 0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9729 -5.9766 -0.1480 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0822 -7.0098 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 -6.4427 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -7.5252 1.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -5.5265 2.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -3.3662 2.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.1344 1.6422 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3419 -1.9883 0.7724 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 -0.9244 1.2406 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3064 -0.7031 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 0.4517 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 1.5870 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 2.7353 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 3.8869 -0.5526 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5924 5.0774 0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7188 5.5376 -0.8720 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4437 6.7229 -0.3020 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5584 7.1658 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7037 0.5445 -1.1030 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3890 -0.1439 -2.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 -0.1106 -0.4132 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8193 -0.0933 1.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 -1.2335 0.3117 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6404 -2.3773 0.4208 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4473 -3.2610 -0.7650 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0396 -4.5031 -0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 -3.5124 -1.1520 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0634 -3.8782 -2.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -4.7655 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 -2.4391 -1.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -1.8430 0.1713 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4666 1.4425 3.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 -0.2083 4.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 1.5271 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7428 3.5729 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1434 2.3836 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 1.9921 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 2.3079 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5749 3.9385 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 2.5667 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 5.3063 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2075 5.5610 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5581 6.3060 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1776 4.6375 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 6.0846 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 0.0620 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 0.2490 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 -2.1099 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 -2.5647 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5033 -0.7367 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 -2.0322 2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1149 -3.9754 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6432 -4.0165 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -5.1487 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 -4.0140 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 -5.6714 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 -6.5233 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 -7.6686 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 -7.6844 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 -1.3809 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 -0.0905 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -1.2280 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 1.5707 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 2.9053 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 3.6129 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 4.1447 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 4.7878 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 5.9138 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 4.7005 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 5.7778 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 7.6018 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9044 6.4885 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1349 6.3107 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 7.7778 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 7.7971 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9835 1.5541 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 -0.0820 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9019 0.2761 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6682 -1.9620 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5233 -2.9128 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 -2.7708 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4883 -4.5126 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 -4.4358 -2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 -2.9227 -3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9644 -4.4972 -2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1613 -5.6020 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 -4.5311 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 -5.0584 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 -2.5728 0.9784 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 1 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 1 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 1 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 1 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 NP0020801 (Eutypellacytosporin C)RDKit 3D 109115 0 0 0 0 0 0 0 0999 V2000 2.7297 0.4158 3.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -0.0840 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 0.7622 0.8096 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7335 1.4337 0.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 2.7974 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 3.4952 0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2509 3.3800 0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2953 2.8214 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 3.0429 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2278 4.8815 0.3291 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6068 5.3807 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 5.2871 1.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 -0.1304 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 -1.5556 -0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8789 -1.5804 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 -1.5016 1.7745 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0517 -2.2438 1.0868 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3399 -3.7143 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 -4.3131 1.4940 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1719 -4.7687 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 -5.9766 -0.1480 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0822 -7.0098 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 -6.4427 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -7.5252 1.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -5.5265 2.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -3.3662 2.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.1344 1.6422 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3419 -1.9883 0.7724 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 -0.9244 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 -0.7031 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 0.4517 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 1.5870 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 2.7353 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 3.8869 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 5.0774 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 5.5376 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4437 6.7229 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5584 7.1658 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7037 0.5445 -1.1030 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3890 -0.1439 -2.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 -0.1106 -0.4132 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8193 -0.0933 1.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 -1.2335 0.3117 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6404 -2.3773 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4473 -3.2610 -0.7650 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0396 -4.5031 -0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 -3.5124 -1.1520 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0634 -3.8782 -2.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -4.7655 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 -2.4391 -1.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -1.8430 0.1713 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4666 1.4425 3.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 -0.2083 4.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 1.5271 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7428 3.5729 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1434 2.3836 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 1.9921 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 2.3079 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5749 3.9385 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 2.5667 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 5.3063 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2075 5.5610 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5581 6.3060 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1776 4.6375 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 6.0846 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 0.0620 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 0.2490 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 -2.1099 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 -2.5647 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5033 -0.7367 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 -2.0322 2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1149 -3.9754 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6432 -4.0165 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -5.1487 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 -4.0140 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 -5.6714 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 -6.5233 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 -7.6686 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 -7.6844 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 -1.3809 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 -0.0905 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -1.2280 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 1.5707 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 2.9053 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 3.6129 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 4.1447 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 4.7878 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 5.9138 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 4.7005 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 5.7778 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 7.6018 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9044 6.4885 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1349 6.3107 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 7.7778 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 7.7971 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9835 1.5541 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 -0.0820 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9019 0.2761 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6682 -1.9620 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5233 -2.9128 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 -2.7708 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4883 -4.5126 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 -4.4358 -2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 -2.9227 -3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9644 -4.4972 -2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1613 -5.6020 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 -4.5311 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 -5.0584 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 -2.5728 0.9784 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 1 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 1 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 1 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 1 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 NP0020801 (Eutypellacytosporin C)Mrv1652307042107533D 109115 0 0 0 0 999 V2000 2.7297 0.4158 3.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -0.0840 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 0.7622 0.8096 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7335 1.4337 0.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 2.7974 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 3.4952 0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2509 3.3800 0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2953 2.8214 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 3.0429 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2278 4.8815 0.3291 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6068 5.3807 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 5.2871 1.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 -0.1304 -0.2964 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4486 -1.5556 -0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8789 -1.5804 0.4076 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1782 -1.5016 1.7745 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0517 -2.2438 1.0868 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3399 -3.7143 1.0418 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0436 -4.3131 1.4940 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1719 -4.7687 0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9729 -5.9766 -0.1480 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0822 -7.0098 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 -6.4427 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -7.5252 1.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -5.5265 2.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -3.3662 2.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.1344 1.6422 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3419 -1.9883 0.7724 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 -0.9244 1.2406 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3064 -0.7031 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 0.4517 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 1.5870 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 2.7353 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 3.8869 -0.5526 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5924 5.0774 0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7188 5.5376 -0.8720 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4437 6.7229 -0.3020 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5584 7.1658 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7037 0.5445 -1.1030 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3890 -0.1439 -2.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 -0.1106 -0.4132 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8193 -0.0933 1.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 -1.2335 0.3117 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6404 -2.3773 0.4208 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4473 -3.2610 -0.7650 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0396 -4.5031 -0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 -3.5124 -1.1520 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0634 -3.8782 -2.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -4.7655 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 -2.4391 -1.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -1.8430 0.1713 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4666 1.4425 3.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 -0.2083 4.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 1.5271 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7428 3.5729 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1434 2.3836 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 1.9921 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 2.3079 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5749 3.9385 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 2.5667 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 5.3063 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2075 5.5610 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5581 6.3060 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1776 4.6375 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 6.0846 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 0.0620 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 0.2490 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 -2.1099 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 -2.5647 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5033 -0.7367 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 -2.0322 2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1149 -3.9754 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6432 -4.0165 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -5.1487 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 -4.0140 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 -5.6714 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 -6.5233 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 -7.6686 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 -7.6844 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 -1.3809 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 -0.0905 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -1.2280 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 1.5707 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 2.9053 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 3.6129 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 4.1447 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 4.7878 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 5.9138 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 4.7005 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 5.7778 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 7.6018 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9044 6.4885 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1349 6.3107 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 7.7778 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 7.7971 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9835 1.5541 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 -0.0820 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9019 0.2761 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6682 -1.9620 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5233 -2.9128 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 -2.7708 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4883 -4.5126 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 -4.4358 -2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 -2.9227 -3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9644 -4.4972 -2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1613 -5.6020 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 -4.5311 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 -5.0584 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 -2.5728 0.9784 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 1 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 1 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 1 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 1 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> NP0020801 > <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-GPDJSERRSA-N > <FORMULA> C40H58O11 > <MOLECULAR_WEIGHT> 714.893 > <EXACT_MASS> 714.397912688 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 109 > <JCHEM_AVERAGE_POLARIZABILITY> 78.22761633199156 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2'R,3S,4''S,5R,5'S,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'R,3S,4''S,5R,5'S,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 NP0020801 (Eutypellacytosporin C)RDKit 3D 109115 0 0 0 0 0 0 0 0999 V2000 2.7297 0.4158 3.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -0.0840 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 0.7622 0.8096 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7335 1.4337 0.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 2.7974 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 3.4952 0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2509 3.3800 0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2953 2.8214 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 3.0429 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2278 4.8815 0.3291 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6068 5.3807 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 5.2871 1.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 -0.1304 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 -1.5556 -0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8789 -1.5804 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 -1.5016 1.7745 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0517 -2.2438 1.0868 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3399 -3.7143 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 -4.3131 1.4940 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1719 -4.7687 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 -5.9766 -0.1480 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0822 -7.0098 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 -6.4427 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -7.5252 1.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -5.5265 2.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -3.3662 2.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.1344 1.6422 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3419 -1.9883 0.7724 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 -0.9244 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 -0.7031 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 0.4517 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 1.5870 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 2.7353 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 3.8869 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 5.0774 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 5.5376 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4437 6.7229 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5584 7.1658 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7037 0.5445 -1.1030 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3890 -0.1439 -2.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 -0.1106 -0.4132 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8193 -0.0933 1.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 -1.2335 0.3117 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6404 -2.3773 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4473 -3.2610 -0.7650 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0396 -4.5031 -0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 -3.5124 -1.1520 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0634 -3.8782 -2.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -4.7655 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 -2.4391 -1.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -1.8430 0.1713 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4666 1.4425 3.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 -0.2083 4.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 1.5271 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7428 3.5729 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1434 2.3836 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 1.9921 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 2.3079 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5749 3.9385 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 2.5667 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 5.3063 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2075 5.5610 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5581 6.3060 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1776 4.6375 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 6.0846 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 0.0620 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 0.2490 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 -2.1099 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 -2.5647 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5033 -0.7367 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 -2.0322 2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1149 -3.9754 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6432 -4.0165 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -5.1487 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 -4.0140 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 -5.6714 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 -6.5233 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 -7.6686 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 -7.6844 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 -1.3809 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 -0.0905 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -1.2280 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 1.5707 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 2.9053 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 3.6129 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 4.1447 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 4.7878 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 5.9138 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 4.7005 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 5.7778 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 7.6018 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9044 6.4885 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1349 6.3107 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 7.7778 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 7.7971 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9835 1.5541 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 -0.0820 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9019 0.2761 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6682 -1.9620 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5233 -2.9128 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 -2.7708 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4883 -4.5126 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 -4.4358 -2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 -2.9227 -3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9644 -4.4972 -2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1613 -5.6020 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 -4.5311 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 -5.0584 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 -2.5728 0.9784 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 1 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 1 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 1 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 1 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 NP0020801 (Eutypellacytosporin C)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 2.730 0.416 3.247 0.00 0.00 C+0 HETATM 2 C UNK 0 2.817 -0.084 2.026 0.00 0.00 C+0 HETATM 3 C UNK 0 2.553 0.762 0.810 0.00 0.00 C+0 HETATM 4 O UNK 0 3.733 1.434 0.505 0.00 0.00 O+0 HETATM 5 C UNK 0 3.910 2.797 0.575 0.00 0.00 C+0 HETATM 6 O UNK 0 2.949 3.495 0.937 0.00 0.00 O+0 HETATM 7 C UNK 0 5.251 3.380 0.213 0.00 0.00 C+0 HETATM 8 C UNK 0 6.295 2.821 1.126 0.00 0.00 C+0 HETATM 9 C UNK 0 5.596 3.043 -1.225 0.00 0.00 C+0 HETATM 10 C UNK 0 5.228 4.882 0.329 0.00 0.00 C+0 HETATM 11 C UNK 0 6.607 5.381 -0.050 0.00 0.00 C+0 HETATM 12 O UNK 0 4.987 5.287 1.641 0.00 0.00 O+0 HETATM 13 C UNK 0 2.049 -0.130 -0.296 0.00 0.00 C+0 HETATM 14 C UNK 0 2.449 -1.556 -0.163 0.00 0.00 C+0 HETATM 15 C UNK 0 3.879 -1.580 0.408 0.00 0.00 C+0 HETATM 16 C UNK 0 3.178 -1.502 1.775 0.00 0.00 C+0 HETATM 17 C UNK 0 2.052 -2.244 1.087 0.00 0.00 C+0 HETATM 18 C UNK 0 2.340 -3.714 1.042 0.00 0.00 C+0 HETATM 19 C UNK 0 1.044 -4.313 1.494 0.00 0.00 C+0 HETATM 20 C UNK 0 0.172 -4.769 0.355 0.00 0.00 C+0 HETATM 21 C UNK 0 0.973 -5.977 -0.148 0.00 0.00 C+0 HETATM 22 C UNK 0 0.082 -7.010 -0.777 0.00 0.00 C+0 HETATM 23 C UNK 0 1.582 -6.443 1.127 0.00 0.00 C+0 HETATM 24 O UNK 0 2.242 -7.525 1.204 0.00 0.00 O+0 HETATM 25 O UNK 0 1.311 -5.527 2.155 0.00 0.00 O+0 HETATM 26 O UNK 0 0.489 -3.366 2.306 0.00 0.00 O+0 HETATM 27 C UNK 0 0.709 -2.134 1.642 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.342 -1.988 0.772 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.156 -0.924 1.241 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.306 -0.703 0.365 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.505 0.452 -0.247 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.619 1.587 -0.112 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.822 2.735 -0.730 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.865 3.887 -0.553 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.592 5.077 0.029 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.719 5.538 -0.872 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.444 6.723 -0.302 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.558 7.166 -1.211 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.704 0.545 -1.103 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.389 -0.144 -2.293 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.887 -0.111 -0.413 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.819 -0.093 1.065 0.00 0.00 O+0 HETATM 43 C UNK 0 -4.679 -1.234 0.312 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.640 -2.377 0.421 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.447 -3.261 -0.765 0.00 0.00 C+0 HETATM 46 O UNK 0 -6.040 -4.503 -0.495 0.00 0.00 O+0 HETATM 47 C UNK 0 -4.023 -3.512 -1.152 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.063 -3.878 -2.651 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.463 -4.766 -0.479 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.179 -2.439 -1.050 0.00 0.00 O+0 HETATM 51 C UNK 0 -3.283 -1.843 0.171 0.00 0.00 C+0 HETATM 52 H UNK 0 2.467 1.442 3.384 0.00 0.00 H+0 HETATM 53 H UNK 0 2.923 -0.208 4.102 0.00 0.00 H+0 HETATM 54 H UNK 0 1.793 1.527 1.116 0.00 0.00 H+0 HETATM 55 H UNK 0 6.743 3.573 1.784 0.00 0.00 H+0 HETATM 56 H UNK 0 7.143 2.384 0.532 0.00 0.00 H+0 HETATM 57 H UNK 0 5.907 1.992 1.746 0.00 0.00 H+0 HETATM 58 H UNK 0 4.834 2.308 -1.594 0.00 0.00 H+0 HETATM 59 H UNK 0 5.575 3.938 -1.883 0.00 0.00 H+0 HETATM 60 H UNK 0 6.595 2.567 -1.260 0.00 0.00 H+0 HETATM 61 H UNK 0 4.499 5.306 -0.393 0.00 0.00 H+0 HETATM 62 H UNK 0 7.207 5.561 0.874 0.00 0.00 H+0 HETATM 63 H UNK 0 6.558 6.306 -0.685 0.00 0.00 H+0 HETATM 64 H UNK 0 7.178 4.638 -0.644 0.00 0.00 H+0 HETATM 65 H UNK 0 5.507 6.085 1.827 0.00 0.00 H+0 HETATM 66 H UNK 0 0.983 0.062 -0.439 0.00 0.00 H+0 HETATM 67 H UNK 0 2.546 0.249 -1.239 0.00 0.00 H+0 HETATM 68 H UNK 0 2.360 -2.110 -1.111 0.00 0.00 H+0 HETATM 69 H UNK 0 4.349 -2.565 0.214 0.00 0.00 H+0 HETATM 70 H UNK 0 4.503 -0.737 0.146 0.00 0.00 H+0 HETATM 71 H UNK 0 3.696 -2.032 2.571 0.00 0.00 H+0 HETATM 72 H UNK 0 3.115 -3.975 1.800 0.00 0.00 H+0 HETATM 73 H UNK 0 2.643 -4.016 0.018 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.763 -5.149 0.781 0.00 0.00 H+0 HETATM 75 H UNK 0 0.036 -4.014 -0.434 0.00 0.00 H+0 HETATM 76 H UNK 0 1.794 -5.671 -0.817 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.624 -6.523 -1.461 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.401 -7.669 -0.024 0.00 0.00 H+0 HETATM 79 H UNK 0 0.745 -7.684 -1.386 0.00 0.00 H+0 HETATM 80 H UNK 0 0.651 -1.381 2.482 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.507 -0.091 1.454 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.595 -1.228 2.245 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.722 1.571 0.509 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.656 2.905 -1.380 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.068 3.613 0.169 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.478 4.145 -1.538 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.948 4.788 1.023 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.882 5.914 0.170 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.474 4.700 -0.888 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.366 5.778 -1.874 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.784 7.602 -0.136 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.904 6.489 0.685 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.135 6.311 -1.631 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.274 7.778 -0.638 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.180 7.797 -2.042 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.983 1.554 -1.425 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.416 -0.082 -2.497 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.902 0.276 -0.707 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.668 -1.962 0.407 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.523 -2.913 1.386 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.956 -2.771 -1.638 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.488 -4.513 0.376 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.154 -4.436 -2.943 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.190 -2.923 -3.216 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.964 -4.497 -2.862 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.161 -5.602 -0.539 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.067 -4.531 0.505 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.579 -5.058 -1.117 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.197 -2.573 0.978 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 NP0020801 (Eutypellacytosporin C)[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 NP0020801 (Eutypellacytosporin C)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 NP0020801 (Eutypellacytosporin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C40H58O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 714.8930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 714.39791 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2'R,3S,4''S,5R,5'S,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'R,3S,4''S,5R,5'S,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-GPDJSERRSA-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 | NPA025542 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 145721296 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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