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概要配置情報関連するPDBエントリー

CDZ

概要
表記:3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
組成式:C25 H36 O4
電荷:0
化学式量:400.551 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.043,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
OpenEye OEToolkits1.5.03,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=C(C1=C(O)C(=C(O)C(C1=O)(C\C=C(/C)C)C\C=C(/C)C)C\C=C(/C)C)C(C)C
SMILES_CANONICALCACTVS3.341CC(C)C(=O)C1=C(O)C(=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O)CC=C(C)C
SMILESCACTVS3.341CC(C)C(=O)C1=C(O)C(=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O)CC=C(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
SMILESOpenEye OEToolkits1.5.0CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
InChIInChI1.03InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3
InChIKeyInChI1.03UNCDMWKTFLUPHZ-UHFFFAOYSA-N

224931

件を2024-09-11に公開中

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