RefMet Compound Details

MW structure49831 (View MW Metabolite Database details)
RefMet nameQuinic acid
Systematic name(3R,5R)-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid
SMILESOC1[C@@H](O)CC(O)(C[C@@H]1O)C(O)=O
Exact mass192.063390 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC7H12O6View other entries in RefMet with this formula
InChIInChI=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
InChIKeyAAWZDTNXLSGCEK-LNVDRNJUSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic oxygen compounds
Main ClassAlcohols and polyols
Sub ClassQuinic acids
Pubchem CID6508
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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