Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5700
Common Name:	1-O-[(6'-O-hexadecanoyl)-a-D-glucopyranosyl]-(2-hexadecanoyloxy)-eicosan-1-ol
Systematic Name:	1-O-[(6'-O-hexadecanoyl)-a-D-glucopyranosyl]-(2-hexadecanoyloxy)-eicosan-1-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	952.8306 (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:	C58H112O9
InChIKey:	FAAQCNJTGRKOCQ-SVWLSACJSA-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:	CCCCCCCCCCCCCCCCCCC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CCCCCCCCCCCCCCC)O1)O)O)O)OC(=O)CCCCCCCCCCCCCCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42607341
LIPID MAPS ID:	LMFA13010007

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