Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52771
Common Name:	3)-D-GalpNAc>beta-D-Galp-(1->3)-D-GalpNAc
Systematic Name:	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose
Synonyms:	(Gal)1 (GalNAc)1; 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-galactopyranose; TF epitope; Thomsen-Friedenreich epitope; beta-D-Galp-(1->3)-D-GalpNAc [PubChem Synonyms]
Exact Mass:	383.1428 (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:	C14H25NO11
InChIKey:	HMQPEDMEOBLSQB-UITYFYQISA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Acylaminosugars [C0000146]
SMILES:	CC(=O)N[C@@H]1[C@H]([C@H]([C@@H](CO)OC1O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)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:	441248
CHEBI ID:	546807

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