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概要配置情報関連するPDBエントリー

R13

概要
表記:3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL) -OCTA-2,4,6-TRIENOIC ACID
組成式:C23 H30 O2
電荷:0
化学式量:338.483 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid
OpenEye OEToolkits1.5.0(2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid

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(O)\C=C(\C=C\C=C(\c1ccc2c(c1)C(CCC2(C)C)(C)C)C)C
SMILES_CANONICALCACTVS3.341CC(/C=C/C=C(C)/c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(O)=O
SMILESCACTVS3.341CC(C=CC=C(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=CC(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C\C(=C/C(=O)O)\C=C\C=C(/C)\c1ccc2c(c1)C(CCC2(C)C)(C)C
SMILESOpenEye OEToolkits1.5.0CC(=CC(=O)O)C=CC=C(C)c1ccc2c(c1)C(CCC2(C)C)(C)C
InChIInChI1.03InChI=1S/C23H30O2/c1-16(14-21(24)25)8-7-9-17(2)18-10-11-19-20(15-18)23(5,6)13-12-22(19,3)4/h7-11,14-15H,12-13H2,1-6H3,(H,24,25)/b8-7+,16-14+,17-9+
InChIKeyInChI1.03HGGVUZHIUHCATB-OOUGZNGESA-N

222415

件を2024-07-10に公開中

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