RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0155012
RefMet name	Melibiitol
Systematic name	6-O-(1-deoxy-D-glucitol-1-yl)-alpha-D-galactopyranose
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	39035 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acyl glycosides
Sub Class	Fatty acyl glycosides
Distribution of Melibiitol in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Melibiitol
External Links
Pubchem CID	440655
ChEBI ID	27527
KEGG ID	C05399
HMDB ID	HMDB0006791
Chemspider ID	389536
Structural annotation level
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