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YFE

Summary
Name:Amorfrutin 1
Formula:C21 H24 O4
Formal charge:0
Formula weight:340.413 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-(2-phenylethyl)benzoic acid
OpenEye OEToolkits1.7.02-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-phenethyl-benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1c(cc(OC)c(c1O)C\C=C(/C)C)CCc2ccccc2
SMILES_CANONICALCACTVS3.370COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1CC=C(C)C
SMILESCACTVS3.370COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1CC=C(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.0CC(=CCc1c(cc(c(c1O)C(=O)O)CCc2ccccc2)OC)C
SMILESOpenEye OEToolkits1.7.0CC(=CCc1c(cc(c(c1O)C(=O)O)CCc2ccccc2)OC)C
InChIInChI1.03InChI=1S/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24)
InChIKeyInChI1.03CTNFTPUIYFUXBE-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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