RefMet Compound Details

RefMet ID	RM0155012
MW structure	39035 (View MW Metabolite Database details)
RefMet name	Melibiitol
Systematic name	6-O-(1-deoxy-D-glucitol-1-yl)-alpha-D-galactopyranose
SMILES	C([C@H]([C@H]([C@@H]([C@H](COC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O)O1)O)O)O)O)O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	344.131865 (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	C12H24O11	View other entries in RefMet with this formula
InChI	InChI=1S/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2/t4-,5+,6-,7-,8-,9+,10+,11-,12+/m1/s 1
InChIKey	PYZZIILDSAJNLZ-QZNPSGCDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty acyl glycosides
Sub Class	Fatty acyl glycosides
Pubchem CID	440655
ChEBI ID	27527
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Melibiitol

Rxn ID	KEGG Reaction	Enzyme
R02926	Melibiitol + H2O <=> D-Sorbitol + D-Galactose	Melibiitol galactohydrolase

Table of KEGG human pathways containing Melibiitol

Pathway ID	Human Pathway	# of reactions
hsa00052	Galactose metabolism	1