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概要配置情報関連するPDBエントリー

LUF

概要
表記:(5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5H)-one
別名:Luffariellolide
組成式:C25 H38 O3
電荷:0
化学式量:386.567 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5H)-one
OpenEye OEToolkits1.7.6(2S)-3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-oxidanyl-2H-furan-5-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
SMILESACDLabs12.01O=C1OC(O)C(=C1)CC/C=C(\C)CC\C=C(/C)CCC2=C(C)CCCC2(C)C
InChIInChI1.03InChI=1S/C25H38O3/c1-18(11-7-13-21-17-23(26)28-24(21)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17,24,27H,6-9,12-16H2,1-5H3/b18-11+,19-10+/t24-/m0/s1
InChIKeyInChI1.03JPWPYTMXSXYUPG-XKILHPSWSA-N
SMILES_CANONICALCACTVS3.370C\C(CC\C=C(C)\CCC1=C(C)CCCC1(C)C)=C/CCC2=CC(=O)O[C@@H]2O
SMILESCACTVS3.370CC(CCC=C(C)CCC1=C(C)CCCC1(C)C)=CCCC2=CC(=O)O[CH]2O
SMILES_CANONICALOpenEye OEToolkits1.7.6CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C/CCC2=CC(=O)O[C@@H]2O)/C)/C
SMILESOpenEye OEToolkits1.7.6CC1=C(C(CCC1)(C)C)CCC(=CCCC(=CCCC2=CC(=O)OC2O)C)C

223532

件を2024-08-07に公開中

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