Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	31136
Common Name:	LacCer(d18:1/16:0)
Systematic Name:	N-(hexadecanoyl)-1-b-lactosyl-sphing-4-enine
RefMet Name:	LacCer 18:1;O2/16:0
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-QKLMXXKVSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Neutral glycosphingolipids [SP05]
LIPID MAPS subclass:	Simple Glc series [SP0501]
SMILES:	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44260140
LIPID MAPS ID:	LMSP0501AB03
HMDB ID:	HMDB0006750

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