RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0013153
RefMet name	Verbascose
Systematic name	beta-D-Fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-alpha-D-glucopyranoside
Synonyms	PubChem Synonyms
Exact mass	828.274682 (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	C30H52O26	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68832 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-1 5(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+ ,20+,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1
InChIKey	FLUADVWHMHPUCG-SWPIJASHSA-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](OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@@]4(CO)[C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O)O3)O)O)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	Oligosaccharides
Sub Class	Oligosaccharides
Distribution of Verbascose 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 Verbascose
External Links
Pubchem CID	441434
ChEBI ID	28586
KEGG ID	C08252
HMDB ID	HMDB0259784
MetaCyc ID	CPD-8065
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)