RefMet Compound Details

RefMet ID	RM0155913
MW structure	49899 (View MW Metabolite Database details)
RefMet name	Raffinose
Systematic name	beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside
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)
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
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
Super Class	Carbohydrates
Main Class	Oligosaccharides
Sub Class	Oligosaccharides
Pubchem CID	439242
ChEBI ID	16634
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