Showing NP-Card for Rhizoxin (NP0021879)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:07:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:37:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021879 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Rhizoxin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Rhizoxin is found in Burkholderia, Rhizopus chinensis and Rhizopus sp. No. F-1360. It was first documented in 1984 (PMID: 6547134). Based on a literature review very few articles have been published on (1S,3S,5R,8S,10S,11R,13R,14Z,16R,17R)-10-hydroxy-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0³,⁵.0¹¹,¹³]Henicos-14-ene-6,19-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021879 (Rhizoxin)Mrv1652307042108023D 92 96 0 0 0 0 999 V2000 0.6087 2.7926 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 1.5165 0.9009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 1.3957 -0.4056 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9039 1.3313 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5714 2.0212 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 0.6597 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1269 0.6205 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 -0.0535 1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3465 -0.1433 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0675 0.5766 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0262 -0.8413 1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4675 -0.9843 1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1719 -2.1673 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4527 -1.8930 2.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6368 -0.6228 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9408 0.1156 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4274 -0.0523 1.6254 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 0.5994 -1.3340 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2099 0.5062 -2.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -0.6793 -0.8244 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7200 -1.4474 -1.9076 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0126 -0.9575 -2.3723 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2000 0.3872 -2.2567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 -1.6931 -1.8291 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2537 -3.1791 -1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9958 -0.9434 -0.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4621 -1.0152 -2.2882 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6208 -1.8874 -2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8508 -1.5758 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0802 -0.2739 -1.3802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4360 0.3150 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8803 -0.4042 0.0846 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1294 0.7586 0.7206 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4455 0.1504 1.9539 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5691 -0.3388 2.8454 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9022 -0.2604 2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8920 0.0044 2.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1096 -0.4669 0.8343 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 1.1166 2.6260 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0869 0.7902 2.6138 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1911 1.8692 2.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 0.8368 1.4462 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1816 -0.1569 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -0.4094 2.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -0.6501 0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4985 3.4547 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 3.1625 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 2.7615 2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 2.5140 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 1.3926 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 2.8874 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 2.5901 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 0.1188 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 1.1353 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 -0.5833 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3650 -0.1175 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4945 1.3914 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0189 1.0533 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4323 -1.3534 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7375 -3.1431 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9064 0.6361 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7922 -0.5706 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0313 0.8709 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 1.2611 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4918 0.1099 -3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 -0.1463 -2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 1.4988 -3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 -1.3453 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 -1.6915 -2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 -2.4698 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 -1.1711 -3.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 0.7082 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2979 -3.4940 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 -3.6584 -2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 -3.6100 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4246 -0.1526 -2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 -2.8381 -3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6851 -2.2593 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3216 0.4330 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2134 -0.0322 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7405 0.1496 -2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3389 1.4165 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3757 -1.3871 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8098 1.5479 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 1.1988 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8905 -0.7399 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5447 0.2772 3.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4273 -1.4093 3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9130 1.2631 3.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6826 2.1130 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 0.2271 3.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 1.1742 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 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 15 17 2 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 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 36 38 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 17 12 1 0 0 0 0 45 20 1 0 0 0 0 27 24 1 0 0 0 0 38 32 1 0 0 0 0 42 40 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 3 49 1 6 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 6 53 1 0 0 0 0 7 54 1 0 0 0 0 8 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 59 1 0 0 0 0 13 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 18 64 1 6 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 68 1 1 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 6 0 0 0 23 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 27 76 1 6 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 6 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 6 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 6 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 40 91 1 1 0 0 0 42 92 1 6 0 0 0 M END 3D MOL for NP0021879 (Rhizoxin)RDKit 3D 92 96 0 0 0 0 0 0 0 0999 V2000 0.6087 2.7926 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 1.5165 0.9009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 1.3957 -0.4056 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9039 1.3313 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5714 2.0212 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 0.6597 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1269 0.6205 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 -0.0535 1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3465 -0.1433 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0675 0.5766 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0262 -0.8413 1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4675 -0.9843 1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1719 -2.1673 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4527 -1.8930 2.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6368 -0.6228 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9408 0.1156 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4274 -0.0523 1.6254 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 0.5994 -1.3340 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2099 0.5062 -2.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -0.6793 -0.8244 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7200 -1.4474 -1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 -0.9575 -2.3723 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2000 0.3872 -2.2567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 -1.6931 -1.8291 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2537 -3.1791 -1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9958 -0.9434 -0.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4621 -1.0152 -2.2882 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6208 -1.8874 -2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8508 -1.5758 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0802 -0.2739 -1.3802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4360 0.3150 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8803 -0.4042 0.0846 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1294 0.7586 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4455 0.1504 1.9539 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5691 -0.3388 2.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9022 -0.2604 2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8920 0.0044 2.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1096 -0.4669 0.8343 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 1.1166 2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 0.7902 2.6138 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1911 1.8692 2.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 0.8368 1.4462 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1816 -0.1569 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -0.4094 2.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -0.6501 0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4985 3.4547 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 3.1625 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 2.7615 2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 2.5140 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 1.3926 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 2.8874 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 2.5901 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 0.1188 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 1.1353 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 -0.5833 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3650 -0.1175 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4945 1.3914 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0189 1.0533 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4323 -1.3534 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7375 -3.1431 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9064 0.6361 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7922 -0.5706 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0313 0.8709 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 1.2611 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4918 0.1099 -3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 -0.1463 -2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 1.4988 -3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 -1.3453 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 -1.6915 -2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 -2.4698 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 -1.1711 -3.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 0.7082 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2979 -3.4940 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 -3.6584 -2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 -3.6100 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4246 -0.1526 -2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 -2.8381 -3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6851 -2.2593 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3216 0.4330 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2134 -0.0322 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7405 0.1496 -2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3389 1.4165 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3757 -1.3871 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8098 1.5479 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 1.1988 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8905 -0.7399 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5447 0.2772 3.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4273 -1.4093 3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9130 1.2631 3.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6826 2.1130 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 0.2271 3.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 1.1742 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 3 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 1 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 34 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 17 12 1 0 45 20 1 0 27 24 1 0 38 32 1 0 42 40 1 0 1 46 1 0 1 47 1 0 1 48 1 0 3 49 1 6 5 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 7 54 1 0 8 55 1 0 10 56 1 0 10 57 1 0 10 58 1 0 11 59 1 0 13 60 1 0 16 61 1 0 16 62 1 0 16 63 1 0 18 64 1 6 19 65 1 0 19 66 1 0 19 67 1 0 20 68 1 1 21 69 1 0 21 70 1 0 22 71 1 6 23 72 1 0 25 73 1 0 25 74 1 0 25 75 1 0 27 76 1 6 28 77 1 0 29 78 1 0 30 79 1 6 31 80 1 0 31 81 1 0 31 82 1 0 32 83 1 6 33 84 1 0 33 85 1 0 34 86 1 6 35 87 1 0 35 88 1 0 39 89 1 0 39 90 1 0 40 91 1 1 42 92 1 6 M END 3D SDF for NP0021879 (Rhizoxin)Mrv1652307042108023D 92 96 0 0 0 0 999 V2000 0.6087 2.7926 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 1.5165 0.9009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 1.3957 -0.4056 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9039 1.3313 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5714 2.0212 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 0.6597 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1269 0.6205 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 -0.0535 1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3465 -0.1433 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0675 0.5766 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0262 -0.8413 1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4675 -0.9843 1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1719 -2.1673 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4527 -1.8930 2.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6368 -0.6228 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9408 0.1156 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4274 -0.0523 1.6254 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 0.5994 -1.3340 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2099 0.5062 -2.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -0.6793 -0.8244 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7200 -1.4474 -1.9076 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0126 -0.9575 -2.3723 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2000 0.3872 -2.2567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 -1.6931 -1.8291 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2537 -3.1791 -1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9958 -0.9434 -0.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4621 -1.0152 -2.2882 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6208 -1.8874 -2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8508 -1.5758 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0802 -0.2739 -1.3802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4360 0.3150 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8803 -0.4042 0.0846 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1294 0.7586 0.7206 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4455 0.1504 1.9539 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5691 -0.3388 2.8454 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9022 -0.2604 2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8920 0.0044 2.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1096 -0.4669 0.8343 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 1.1166 2.6260 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0869 0.7902 2.6138 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1911 1.8692 2.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 0.8368 1.4462 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1816 -0.1569 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -0.4094 2.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -0.6501 0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4985 3.4547 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 3.1625 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 2.7615 2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 2.5140 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 1.3926 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 2.8874 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 2.5901 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 0.1188 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 1.1353 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 -0.5833 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3650 -0.1175 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4945 1.3914 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0189 1.0533 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4323 -1.3534 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7375 -3.1431 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9064 0.6361 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7922 -0.5706 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0313 0.8709 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 1.2611 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4918 0.1099 -3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 -0.1463 -2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 1.4988 -3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 -1.3453 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 -1.6915 -2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 -2.4698 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 -1.1711 -3.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 0.7082 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2979 -3.4940 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 -3.6584 -2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 -3.6100 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4246 -0.1526 -2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 -2.8381 -3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6851 -2.2593 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3216 0.4330 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2134 -0.0322 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7405 0.1496 -2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3389 1.4165 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3757 -1.3871 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8098 1.5479 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 1.1988 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8905 -0.7399 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5447 0.2772 3.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4273 -1.4093 3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9130 1.2631 3.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6826 2.1130 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 0.2271 3.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 1.1742 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 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 15 17 2 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 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 36 38 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 17 12 1 0 0 0 0 45 20 1 0 0 0 0 27 24 1 0 0 0 0 38 32 1 0 0 0 0 42 40 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 3 49 1 6 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 6 53 1 0 0 0 0 7 54 1 0 0 0 0 8 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 59 1 0 0 0 0 13 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 18 64 1 6 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 68 1 1 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 6 0 0 0 23 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 27 76 1 6 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 6 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 6 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 6 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 40 91 1 1 0 0 0 42 92 1 6 0 0 0 M END > <DATABASE_ID> NP0021879 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)[C@]2([H])O[C@@]2([H])C([H])([H])[C@@]2([H])C([H])([H])C(=O)O[C@]([H])(C2([H])[H])[C@@]([H])(\C([H])=C([H])/[C@@]2([H])O[C@]12C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])C1=C([H])OC(=N1)C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11-,19-13+,21-10+/t20-,22+,24+,26-,27+,28+,29+,30-,32+,33-,35-/m1/s1 > <INCHI_KEY> OWPCHSCAPHNHAV-FEEWVVFHSA-N > <FORMULA> C35H47NO9 > <MOLECULAR_WEIGHT> 625.759 > <EXACT_MASS> 625.325082097 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 92 > <JCHEM_AVERAGE_POLARIZABILITY> 69.62546145229898 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3S,5R,8S,10S,11R,13R,14Z,16R,17R)-10-hydroxy-8-[(2S,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0^{3,5}.0^{11,13}]henicos-14-ene-6,19-dione > <ALOGPS_LOGP> 5.07 > <JCHEM_LOGP> 3.7225602166666674 > <ALOGPS_LOGS> -4.57 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.824322884625325 > <JCHEM_PKA_STRONGEST_BASIC> 0.5795892817162336 > <JCHEM_POLAR_SURFACE_AREA> 133.15 > <JCHEM_REFRACTIVITY> 168.66730000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.68e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,3S,5R,8S,10S,11R,13R,14Z,16R,17R)-10-hydroxy-8-[(2S,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0^{3,5}.0^{11,13}]henicos-14-ene-6,19-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021879 (Rhizoxin)RDKit 3D 92 96 0 0 0 0 0 0 0 0999 V2000 0.6087 2.7926 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 1.5165 0.9009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 1.3957 -0.4056 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9039 1.3313 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5714 2.0212 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 0.6597 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1269 0.6205 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 -0.0535 1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3465 -0.1433 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0675 0.5766 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0262 -0.8413 1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4675 -0.9843 1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1719 -2.1673 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4527 -1.8930 2.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6368 -0.6228 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9408 0.1156 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4274 -0.0523 1.6254 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 0.5994 -1.3340 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2099 0.5062 -2.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -0.6793 -0.8244 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7200 -1.4474 -1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 -0.9575 -2.3723 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2000 0.3872 -2.2567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 -1.6931 -1.8291 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2537 -3.1791 -1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9958 -0.9434 -0.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4621 -1.0152 -2.2882 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6208 -1.8874 -2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8508 -1.5758 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0802 -0.2739 -1.3802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4360 0.3150 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8803 -0.4042 0.0846 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1294 0.7586 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4455 0.1504 1.9539 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5691 -0.3388 2.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9022 -0.2604 2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8920 0.0044 2.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1096 -0.4669 0.8343 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 1.1166 2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 0.7902 2.6138 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1911 1.8692 2.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 0.8368 1.4462 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1816 -0.1569 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -0.4094 2.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -0.6501 0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4985 3.4547 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 3.1625 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 2.7615 2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 2.5140 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 1.3926 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 2.8874 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 2.5901 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 0.1188 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 1.1353 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 -0.5833 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3650 -0.1175 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4945 1.3914 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0189 1.0533 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4323 -1.3534 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7375 -3.1431 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9064 0.6361 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7922 -0.5706 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0313 0.8709 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 1.2611 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4918 0.1099 -3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 -0.1463 -2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 1.4988 -3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 -1.3453 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 -1.6915 -2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 -2.4698 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 -1.1711 -3.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 0.7082 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2979 -3.4940 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 -3.6584 -2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 -3.6100 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4246 -0.1526 -2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 -2.8381 -3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6851 -2.2593 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3216 0.4330 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2134 -0.0322 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7405 0.1496 -2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3389 1.4165 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3757 -1.3871 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8098 1.5479 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 1.1988 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8905 -0.7399 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5447 0.2772 3.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4273 -1.4093 3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9130 1.2631 3.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6826 2.1130 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 0.2271 3.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 1.1742 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 3 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 1 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 34 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 17 12 1 0 45 20 1 0 27 24 1 0 38 32 1 0 42 40 1 0 1 46 1 0 1 47 1 0 1 48 1 0 3 49 1 6 5 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 7 54 1 0 8 55 1 0 10 56 1 0 10 57 1 0 10 58 1 0 11 59 1 0 13 60 1 0 16 61 1 0 16 62 1 0 16 63 1 0 18 64 1 6 19 65 1 0 19 66 1 0 19 67 1 0 20 68 1 1 21 69 1 0 21 70 1 0 22 71 1 6 23 72 1 0 25 73 1 0 25 74 1 0 25 75 1 0 27 76 1 6 28 77 1 0 29 78 1 0 30 79 1 6 31 80 1 0 31 81 1 0 31 82 1 0 32 83 1 6 33 84 1 0 33 85 1 0 34 86 1 6 35 87 1 0 35 88 1 0 39 89 1 0 39 90 1 0 40 91 1 1 42 92 1 6 M END PDB for NP0021879 (Rhizoxin)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 0.609 2.793 1.263 0.00 0.00 C+0 HETATM 2 O UNK 0 0.988 1.517 0.901 0.00 0.00 O+0 HETATM 3 C UNK 0 1.425 1.396 -0.406 0.00 0.00 C+0 HETATM 4 C UNK 0 2.904 1.331 -0.525 0.00 0.00 C+0 HETATM 5 C UNK 0 3.571 2.021 -1.655 0.00 0.00 C+0 HETATM 6 C UNK 0 3.648 0.660 0.328 0.00 0.00 C+0 HETATM 7 C UNK 0 5.127 0.621 0.180 0.00 0.00 C+0 HETATM 8 C UNK 0 5.879 -0.054 1.023 0.00 0.00 C+0 HETATM 9 C UNK 0 7.346 -0.143 0.953 0.00 0.00 C+0 HETATM 10 C UNK 0 8.068 0.577 -0.117 0.00 0.00 C+0 HETATM 11 C UNK 0 8.026 -0.841 1.820 0.00 0.00 C+0 HETATM 12 C UNK 0 9.467 -0.984 1.828 0.00 0.00 C+0 HETATM 13 C UNK 0 10.172 -2.167 2.075 0.00 0.00 C+0 HETATM 14 O UNK 0 11.453 -1.893 2.011 0.00 0.00 O+0 HETATM 15 C UNK 0 11.637 -0.623 1.741 0.00 0.00 C+0 HETATM 16 C UNK 0 12.941 0.116 1.579 0.00 0.00 C+0 HETATM 17 N UNK 0 10.427 -0.052 1.625 0.00 0.00 N+0 HETATM 18 C UNK 0 0.619 0.599 -1.334 0.00 0.00 C+0 HETATM 19 C UNK 0 1.210 0.506 -2.690 0.00 0.00 C+0 HETATM 20 C UNK 0 0.015 -0.679 -0.824 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.720 -1.447 -1.908 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.013 -0.958 -2.372 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.200 0.387 -2.257 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.226 -1.693 -1.829 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.254 -3.179 -1.759 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.996 -0.943 -0.980 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.462 -1.015 -2.288 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.621 -1.887 -2.498 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.851 -1.576 -2.066 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.080 -0.274 -1.380 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.436 0.315 -1.712 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.880 -0.404 0.085 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.129 0.759 0.721 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.446 0.150 1.954 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.569 -0.339 2.845 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.902 -0.260 2.201 0.00 0.00 C+0 HETATM 37 O UNK 0 -8.892 0.004 2.921 0.00 0.00 O+0 HETATM 38 O UNK 0 -8.110 -0.467 0.834 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.544 1.117 2.626 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.087 0.790 2.614 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.191 1.869 2.375 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.322 0.837 1.446 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.182 -0.157 1.384 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.717 -0.409 2.558 0.00 0.00 O+0 HETATM 45 O UNK 0 -0.779 -0.650 0.255 0.00 0.00 O+0 HETATM 46 H UNK 0 1.498 3.455 1.125 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.286 3.163 0.745 0.00 0.00 H+0 HETATM 48 H UNK 0 0.467 2.761 2.385 0.00 0.00 H+0 HETATM 49 H UNK 0 1.252 2.514 -0.777 0.00 0.00 H+0 HETATM 50 H UNK 0 3.895 1.393 -2.472 0.00 0.00 H+0 HETATM 51 H UNK 0 2.904 2.887 -1.970 0.00 0.00 H+0 HETATM 52 H UNK 0 4.490 2.590 -1.303 0.00 0.00 H+0 HETATM 53 H UNK 0 3.237 0.119 1.154 0.00 0.00 H+0 HETATM 54 H UNK 0 5.605 1.135 -0.632 0.00 0.00 H+0 HETATM 55 H UNK 0 5.386 -0.583 1.828 0.00 0.00 H+0 HETATM 56 H UNK 0 8.365 -0.118 -0.948 0.00 0.00 H+0 HETATM 57 H UNK 0 7.495 1.391 -0.598 0.00 0.00 H+0 HETATM 58 H UNK 0 9.019 1.053 0.220 0.00 0.00 H+0 HETATM 59 H UNK 0 7.432 -1.353 2.593 0.00 0.00 H+0 HETATM 60 H UNK 0 9.738 -3.143 2.284 0.00 0.00 H+0 HETATM 61 H UNK 0 12.906 0.636 0.593 0.00 0.00 H+0 HETATM 62 H UNK 0 13.792 -0.571 1.557 0.00 0.00 H+0 HETATM 63 H UNK 0 13.031 0.871 2.391 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.334 1.261 -1.507 0.00 0.00 H+0 HETATM 65 H UNK 0 0.492 0.110 -3.458 0.00 0.00 H+0 HETATM 66 H UNK 0 2.098 -0.146 -2.785 0.00 0.00 H+0 HETATM 67 H UNK 0 1.487 1.499 -3.091 0.00 0.00 H+0 HETATM 68 H UNK 0 0.903 -1.345 -0.586 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.053 -1.692 -2.761 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.898 -2.470 -1.432 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.071 -1.171 -3.498 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.003 0.708 -1.828 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.298 -3.494 -1.556 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.008 -3.658 -2.752 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.646 -3.610 -0.945 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.425 -0.153 -2.967 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.541 -2.838 -3.024 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.685 -2.259 -2.207 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.322 0.433 -1.792 0.00 0.00 H+0 HETATM 80 H UNK 0 -9.213 -0.032 -0.979 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.741 0.150 -2.749 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.339 1.417 -1.549 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.376 -1.387 0.322 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.810 1.548 1.097 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.393 1.199 0.023 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.891 -0.740 1.599 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.545 0.277 3.754 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.427 -1.409 3.125 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.913 1.263 3.682 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.683 2.113 2.121 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.755 0.227 3.532 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.760 1.174 0.489 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 CONECT 3 2 4 18 49 CONECT 4 3 5 6 CONECT 5 4 50 51 52 CONECT 6 4 7 53 CONECT 7 6 8 54 CONECT 8 7 9 55 CONECT 9 8 10 11 CONECT 10 9 56 57 58 CONECT 11 9 12 59 CONECT 12 11 13 17 CONECT 13 12 14 60 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 61 62 63 CONECT 17 15 12 CONECT 18 3 19 20 64 CONECT 19 18 65 66 67 CONECT 20 18 21 45 68 CONECT 21 20 22 69 70 CONECT 22 21 23 24 71 CONECT 23 22 72 CONECT 24 22 25 26 27 CONECT 25 24 73 74 75 CONECT 26 24 27 CONECT 27 26 28 24 76 CONECT 28 27 29 77 CONECT 29 28 30 78 CONECT 30 29 31 32 79 CONECT 31 30 80 81 82 CONECT 32 30 33 38 83 CONECT 33 32 34 84 85 CONECT 34 33 35 39 86 CONECT 35 34 36 87 88 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 32 CONECT 39 34 40 89 90 CONECT 40 39 41 42 91 CONECT 41 40 42 CONECT 42 41 43 40 92 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 20 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 3 CONECT 50 5 CONECT 51 5 CONECT 52 5 CONECT 53 6 CONECT 54 7 CONECT 55 8 CONECT 56 10 CONECT 57 10 CONECT 58 10 CONECT 59 11 CONECT 60 13 CONECT 61 16 CONECT 62 16 CONECT 63 16 CONECT 64 18 CONECT 65 19 CONECT 66 19 CONECT 67 19 CONECT 68 20 CONECT 69 21 CONECT 70 21 CONECT 71 22 CONECT 72 23 CONECT 73 25 CONECT 74 25 CONECT 75 25 CONECT 76 27 CONECT 77 28 CONECT 78 29 CONECT 79 30 CONECT 80 31 CONECT 81 31 CONECT 82 31 CONECT 83 32 CONECT 84 33 CONECT 85 33 CONECT 86 34 CONECT 87 35 CONECT 88 35 CONECT 89 39 CONECT 90 39 CONECT 91 40 CONECT 92 42 MASTER 0 0 0 0 0 0 0 0 92 0 192 0 END SMILES for NP0021879 (Rhizoxin)[H]O[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)[C@]2([H])O[C@@]2([H])C([H])([H])[C@@]2([H])C([H])([H])C(=O)O[C@]([H])(C2([H])[H])[C@@]([H])(\C([H])=C([H])/[C@@]2([H])O[C@]12C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])C1=C([H])OC(=N1)C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H] INCHI for NP0021879 (Rhizoxin)InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11-,19-13+,21-10+/t20-,22+,24+,26-,27+,28+,29+,30-,32+,33-,35-/m1/s1 3D Structure for NP0021879 (Rhizoxin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H47NO9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 625.7590 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 625.32508 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3S,5R,8S,10S,11R,13R,14Z,16R,17R)-10-hydroxy-8-[(2S,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0^{3,5}.0^{11,13}]henicos-14-ene-6,19-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3S,5R,8S,10S,11R,13R,14Z,16R,17R)-10-hydroxy-8-[(2S,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0^{3,5}.0^{11,13}]henicos-14-ene-6,19-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C/[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1)C(\C)=C\C=C\C(\C)=C\C1=COC(C)=N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11-,19-13+,21-10+/t20-,22+,24+,26-,27+,28+,29+,30-,32+,33-,35-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OWPCHSCAPHNHAV-FEEWVVFHSA-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 | NPA024874 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 28540468 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 101834982 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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