RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0155913
RefMet name	Raffinose
Systematic name	beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside
Synonyms	PubChem Synonyms
Exact mass	504.169040 (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	C18H32O16	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49899 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-2 9H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
InChIKey	MUPFEKGTMRGPLJ-ZQSKZDJDSA-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@H](O2)O[C@@]2(CO)[C@H]([C@@H]([C@@H](CO)O2)O)O)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	Oligosaccharides
Sub Class	Oligosaccharides
Distribution of Raffinose 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 Raffinose
External Links
Pubchem CID	439242
ChEBI ID	16634
KEGG ID	C00492
HMDB ID	HMDB0003213
MetaCyc ID	CPD-1099
EPA CompTox	DTXCID90209727
Spectral data for Raffinose standards
BMRB 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 Raffinose

Rxn ID	KEGG Reaction	Enzyme
R01103	Raffinose + H2O <=> D-Galactose + Sucrose	Raffinose galactohydrolase
R03418	alpha-D-Galactosyl-(1->3)-1D-myo-inositol + Raffinose <=> myo-Inositol + Stachyose	1-alpha-D-Galactosyl-myo-inositol:raffinose galactosyltransferase
R03634	Stachyose + H2O <=> Raffinose + D-Galactose	Stachyose + H2O <=> Raffinose + D-Galactose

Table of KEGG human pathways containing Raffinose

Pathway ID	Human Pathway	# of reactions
hsa00052	Galactose metabolism	2
hsa01100	Metabolic pathways	1