Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34357
Common Name:	GlcAbeta-Cer(d18:1/18:0)
Systematic Name:	GlcAbeta-Cer(d18:1/18:0)
RefMet Name:	GlcAbeta-Cer 18:1;O2/18:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	741.5755 (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:	C42H79NO9
InChIKey:	SXHBKSLGLTVIHI-CYNUKGOJSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Acidic glycosphingolipids [SP06]
LIPID MAPS subclass:	Glucuronosphingolipids [SP0603]
SMILES:	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5771776
LIPID MAPS ID:	LMSP06030001

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