164

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Summary

Name:2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID
Formula:C11 H12 O6
Formal charge:0
Molecular weight:240.209 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
OpenEye OEToolkits1.5.0(1R,6R)-6-hydroxy-2-(4-hydroxy-4-oxo-butanoyl)cyclohexa-2,4-diene-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(C1=CC=CC(O)C1C(=O)O)CCC(=O)O
SMILES_CANONICALCACTVS3.341O[C@@H]1C=CC=C([C@H]1C(O)=O)C(=O)CCC(O)=O
SMILESCACTVS3.341O[CH]1C=CC=C([CH]1C(O)=O)C(=O)CCC(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C1=C[C@H]([C@@H](C(=C1)C(=O)CCC(=O)O)C(=O)O)O
SMILESOpenEye OEToolkits1.5.0C1=CC(C(C(=C1)C(=O)CCC(=O)O)C(=O)O)O
InChIInChI1.03InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1
InChIKeyInChI1.03QJYRAJSESKVEAE-PSASIEDQSA-N