RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0034560
RefMet name	Melibiose
Systematic name	alpha-D-galactopyranosyl-1-6-D-glucopyranose
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	37044 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+ /m1/s1
InChIKey	DLRVVLDZNNYCBX-ABXHMFFYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](OC[C@@H]2[C@H]([C@@H]([C@H](C(O)O2)O)O)O)O1)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Disaccharides
Sub Class	Disaccharides
Distribution of Melibiose in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Melibiose
External Links
Pubchem CID	440658
ChEBI ID	28053
KEGG ID	C05402
HMDB ID	HMDB0000048
Chemspider ID	389538
MetaCyc ID	MELIBIOSE
Spectral data for Melibiose standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
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 Melibiose

Rxn ID	KEGG Reaction	Enzyme
R01101	Melibiose + H2O <=> D-Galactose + D-Glucose	melibiose galactohydrolase

Table of KEGG human pathways containing Melibiose

Pathway ID	Human Pathway	# of reactions
hsa00052	Galactose metabolism	1