Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38941
Common Name:	Lacto-N-tetraose
Systematic Name:	N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
RefMet Name:	Lacto-N-tetraose
Synonyms:	[PubChem Synonyms]
Exact Mass:	707.2484 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C26H45NO21
InChIKey:	AXQLFFDZXPOFPO-FSGZUBPKSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Oligosaccharides [C0000198]
SMILES:	CC(=O)N[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@H]1[C@H]([C@@H](CO)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](CO)OC([C@@H]([C@H]1O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440993
CHEBI ID:	30248
HMDB ID:	HMDB0006566
KEGG ID:	C06371
Chemspider ID:	389818
EPA CompTox DB:	DTXCID80964095
Plant Metabolite Hub(Pmhub):	MS000019109

Calculated physicochemical properties (?):

Heavy Atoms:	48
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	601.87 Å3 molecule-1
Toplogical Polar Sufrace Area:	364.98 Å2 molecule-1
Hydrogen Bond Donors:	14
Hydrogen Bond Acceptors:	21
logP:	-2.74
Molar Refractivity:	157.68
Fraction sp3 Carbons:	0.96
sp3 Carbons:	25

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y