QIC

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Summary

Name:(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
Synonyms:Quinic acid
Formula:C7 H12 O6
Formal charge:0
Molecular weight:192.167 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs11.02(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
OpenEye OEToolkits1.6.1(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02O=C(O)C1(O)CC(O)C(O)C(O)C1
SMILES_CANONICALCACTVS3.352O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
SMILESCACTVS3.352O[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.0C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O
SMILESOpenEye OEToolkits1.7.0C1C(C(C(CC1(C(=O)O)O)O)O)O
InChIInChI1.03InChI=1S/C7H12O6/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-,4-,5-,7+/m1/s1
InChIKeyInChI1.03AAWZDTNXLSGCEK-WYWMIBKRSA-N