RefMet Compound Details

MW structure	50939 (View MW Metabolite Database details)
RefMet name	Galactinol
Systematic name	alpha-D-galactosyl-(1->3)-1D-myo-inositol
SMILES	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)O)O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	342.116215 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C12H22O11	View other entries in RefMet with this formula
InChI	InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,1 2-/m1/s1
InChIKey	VCWMRQDBPZKXKG-DXNLKLAMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Hexoses
Pubchem CID	11727586
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Galactinol

Rxn ID	KEGG Reaction	Enzyme
R01194	alpha-D-Galactosyl-(1->3)-1D-myo-inositol + H2O <=> myo-Inositol + D-Galactose	3-O-alpha-D-Galactosyl-1D-myo-inositol galactohydrolase

Table of KEGG human pathways containing Galactinol

Pathway ID	Human Pathway	# of reactions
hsa00052	Galactose metabolism	1