Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5741
Common Name:	6)-beta-D-galactopyranosyl)_2S,3R-dihydroxytridecanoic_acid>2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxytridecanoic acid
Systematic Name:	2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxytridecanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	570.2888 (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:	C25H46O14
InChIKey:	VQTFDTKIJODNDR-YPHASOGJSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty acyl glycosides [FA13]
LIPID MAPS subclass:	Fatty acyl glycosides of mono- and disaccharides [FA1301]
SMILES:	CCCCCCCCCC[C@H]([C@@H](C(=O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	56936283
LIPID MAPS ID:	LMFA13010049

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