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OXR

概要
表記:4-OXORETINOL
組成式:C20 H28 O2
電荷:0
化学式量:300.435 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.044-oxoretinol
OpenEye OEToolkits1.5.03-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-2,4,4-trimethyl-cyclohex-2-en-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=C1C(=C(\C=C\C(=C\C=C\C(=C\CO)C)C)C(C)(C)CC1)C
SMILES_CANONICALCACTVS3.341CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C
SMILESCACTVS3.341CC(=CCO)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0CC1=C(C(CCC1=O)(C)C)\C=C\C(=C\C=C\C(=C\CO)\C)\C
SMILESOpenEye OEToolkits1.5.0CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CCO)C)C
InChIInChI1.03InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+
InChIKeyInChI1.03PLIUCYCUYQIBDZ-RMWYGNQTSA-N

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件を2024-07-24に公開中

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