Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	90394
Common Name:	LacCer(d19:0/28:0)
Systematic Name:	N-(octacosanoyl)-1-beta-lactosyl-nonadecasphinganine
RefMet Name:	LacCer 19:0;O2/28:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	1045.8368 (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:	C59H115NO13
InChIKey:	REFYUDPGDPLTLI-IBGZIJINSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Neutral glycosphingolipids [SP05]
LIPID MAPS subclass:	Simple Glc series [SP0501]
SMILES:	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@@H]([C@@H](CO)O1)O[C@H]1C(C([C@H]([C@@H](CO)O1)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	145717338
LIPID MAPS ID:	LMSP05019H5J

Calculated physicochemical properties:

No data available

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