Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37591
Common Name:	(N-acetylneuraminosyl(a2-6)lactosamine)
Systematic Name:	(2R,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	674.2382 (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:	C25H42N2O19
InChIKey:	RPSBVJXBTXEJJG-LURNZOHQSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	N-acylneuraminic acids [C0003048]
SMILES:	CC(=O)N[C@@H]1[C@H](C[C@@](C(=O)O)(OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)O)O)O)O[C@H]1[C@@H]([C@@H](CO)O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	125128
CHEBI ID:	17725
HMDB ID:	HMDB0001081
KEGG ID:	C04886
Chemspider ID:	111381
METLIN ID:	5990
Plant Metabolite Hub(Pmhub):	MS000018538

Calculated physicochemical properties (?):

Heavy Atoms:	46
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	12
van der Waals Molecular volume:	585.07 Å3 molecule-1
Toplogical Polar Sufrace Area:	350.16 Å2 molecule-1
Hydrogen Bond Donors:	13
Hydrogen Bond Acceptors:	19
logP:	-2.64
Molar Refractivity:	151.31
Fraction sp3 Carbons:	0.88
sp3 Carbons:	22

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