RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136322
RefMet name	Lactodifucotetraose
Systematic name	O-alpha-L-fucopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->4)-O-[alpha-L-fucopyranosyl-(1->3)]-Glucopyranose
Synonyms	PubChem Synonyms
Exact mass	634.232035 (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	C24H42O19	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38955 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H42O19/c1-6-11(29)15(33)18(36)22(38-6)42-20(13(31)8(28)3-25)10(5-27)41-24-21(17(35)14(32)9(4-26)40-24)43-23-19(37)16(3 4)12(30)7(2)39-23/h5-26,28-37H,3-4H2,1-2H3/t6-,7-,8+,9+,10-,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22-,23-,24+/m0/s1
InChIKey	BRHHWBDLMUBZQQ-JZEMXWCPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@H](C=O)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@H](C)O1)O)O)O)[C@@H]([C@@H](CO)O)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 Lactodifucotetraose 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 Lactodifucotetraose
External Links
Pubchem CID	3082169
ChEBI ID	89917
HMDB ID	HMDB0006587
Chemspider ID	2339636
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)