DQA

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Summary

Name:1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID
Synonyms:3-DEHYDROQUINIC ACID
Formula:C7 H10 O6
Formal charge:0
Molecular weight:190.151 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylic acid
OpenEye OEToolkits1.5.0(1R,3R,4S)-1,3,4-trihydroxy-5-oxo-cyclohexane-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C1C(O)C(O)CC(O)(C(=O)O)C1
SMILES_CANONICALCACTVS3.341O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O
SMILESCACTVS3.341O[CH]1C[C](O)(CC(=O)[CH]1O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O
SMILESOpenEye OEToolkits1.5.0C1C(C(C(=O)CC1(C(=O)O)O)O)O
InChIInChI1.03InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1
InChIKeyInChI1.03WVMWZWGZRAXUBK-SYTVJDICSA-N