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概要配置情報関連するPDBエントリー

9BX

概要
表記:3-chloro-4,6-dihydroxy-5-[(2Z,6Z,8E)-11-hydroxy-3,7,11-trimethyl-10-oxododeca-2,6,8-trien-1-yl]-2-methylbenzaldehyde
組成式:C23 H29 Cl O5
電荷:0
化学式量:420.926 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.013-chloro-4,6-dihydroxy-5-[(2Z,6Z,8E)-11-hydroxy-3,7,11-trimethyl-10-oxododeca-2,6,8-trien-1-yl]-2-methylbenzaldehyde
OpenEye OEToolkits2.0.63-chloranyl-2-methyl-4,6-bis(oxidanyl)-5-[(2~{Z},6~{Z},8~{E})-3,7,11-trimethyl-11-oxidanyl-10-oxidanylidene-dodeca-2,6,8-trienyl]benzaldehyde

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CC(C)(C(\C=C\C(C)=[C@H]CCC(C)=[C@H]Cc1c(c(c(c(c1O)C=O)C)Cl)O)=O)O
InChIInChI1.03InChI=1S/C23H29ClO5/c1-14(7-6-8-15(2)10-12-19(26)23(4,5)29)9-11-17-21(27)18(13-25)16(3)20(24)22(17)28/h8-10,12-13,27-29H,6-7,11H2,1-5H3/b12-10+,14-9-,15-8-
InChIKeyInChI1.03NCZOBEWCFSMGDM-ZTAYFTFOSA-N
SMILES_CANONICALCACTVS3.385CC(/CC\C=C(C)/C=C/C(=O)C(C)(C)O)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
SMILESCACTVS3.385CC(CCC=C(C)C=CC(=O)C(C)(C)O)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(c(c(c(c1Cl)O)C/C=C(/C)\CC/C=C(/C)\C=C\C(=O)C(C)(C)O)O)C=O
SMILESOpenEye OEToolkits2.0.6Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C=CC(=O)C(C)(C)O)O)C=O

223790

件を2024-08-14に公開中

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