RefMet Compound Details

RefMet IDRM0136206
MW structure38244 (View MW Metabolite Database details)
RefMet nameShikimic acid
Systematic name(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid
SMILESC1=C(C[C@H]([C@@H]([C@@H]1O)O)O)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass174.052825 (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
FormulaC7H10O5View other entries in RefMet with this formula
InChIInChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
InChIKeyJXOHGGNKMLTUBP-HSUXUTPPSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassPolyketides
Main ClassPhenolic acids
Sub ClassPhenolic acids
Pubchem CID8742
ChEBI ID16119
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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