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概要配置情報関連するPDBエントリー

754

概要
表記:(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid
組成式:C26 H36 O3
電荷:0
化学式量:396.562 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs11.02(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid
OpenEye OEToolkits1.6.1(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-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
SMILESACDLabs11.02O=C(O)\C=C(\C=C\C=C(/c1c(OCCC)cc2c(c1)C(CCC2(C)C)(C)C)C)C
SMILES_CANONICALCACTVS3.352CCCOc1cc2c(cc1\C(C)=C/C=C/C(C)=C/C(O)=O)C(C)(C)CCC2(C)C
SMILESCACTVS3.352CCCOc1cc2c(cc1C(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC2(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.0CCCOc1cc2c(cc1/C(=C\C=C\C(=C\C(=O)O)\C)/C)C(CCC2(C)C)(C)C
SMILESOpenEye OEToolkits1.7.0CCCOc1cc2c(cc1C(=CC=CC(=CC(=O)O)C)C)C(CCC2(C)C)(C)C
InChIInChI1.03InChI=1S/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/b10-9+,18-15+,19-11-
InChIKeyInChI1.03HNODNXQAYXJFMQ-LQUSFLDPSA-N

222926

件を2024-07-24に公開中

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