Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38989
Common Name:	3)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-_D-Gluc>O-(N-acetyl-a-neuraminosyl)-(2->3)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)- D-Gluc
Systematic Name:	(2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	1363.4760 (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:	C51H85N3O39
InChIKey:	WUGAMWNNHSAGPE-ZDXMHWJZSA-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)(O[C@H]1[C@@H]([C@@H](CO)O)O)O[C@H]1[C@H]([C@@H](CO)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)NC(=O)C)O[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)NC(=O)C)O[C@H]1[C@H]([C@@H](CO)O[C@H]([C@@H]1O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	22833674
HMDB ID:	HMDB0006668
Chemspider ID:	17216398

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