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OXR

Summary
Name:4-OXORETINOL
Formula:C20 H28 O2
Formal charge:0
Formula weight:300.435 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
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

Chemical Descriptors

TypeProgramVersionDescriptor
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

218500

PDB entries from 2024-04-17

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