Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	32983
Common Name:	Galalpha1-4Galbeta-Cer(d18:1/16:0)
Systematic Name:	Galalpha1-4Galbeta-Cer(d18:1/16:0)
Synonyms:	[PubChem Synonyms]
Exact Mass:	861.6177 (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:	C46H87NO13
InChIKey:	HLIJNIKSBCIDGO-XFTFEDPKSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Neutral glycosphingolipids [SP05]
LIPID MAPS subclass:	Gal- (Gala series) [SP0509]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C([C@H]([C@H](C(CO)O1)O[C@H]1C([C@H]([C@H](C(CO)O1)O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44261956
LIPID MAPS ID:	LMSP0509AA01

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