RefMet Compound Details

MW structure71649 (View MW Metabolite Database details)
RefMet namePinitol
Systematic name6-methoxycyclohexane-1,2,3,4,5-pentol
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
Sum CompositionPinitol View other entries in RefMet with this sum composition
Exact mass194.079040 (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
FormulaC7H14O6View other entries in RefMet with this formula
InChIInChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1
InChIKeyDSCFFEYYQKSRSV-KLJZZCKASA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic oxygen compounds
Main ClassCyclic alcohols
Sub ClassCyclitols
Pubchem CID164619
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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