Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	31063
Common Name:	GlcCer(d18:1/16:0)
Systematic Name:	N-(hexadecanoyl)-1-beta-glucosyl-sphing-4-enine
RefMet Name:	GlcCer 18:1;O2/16:0
Synonyms:	C16 GlcCer [PubChem Synonyms]
Exact Mass:	699.5649 (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:	C40H77NO8
InChIKey:	VJLLLMIZEJJZTE-NNTBDIJYSA-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]1C(C([C@@H]([C@@H](CO)O1)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:	6321355
LIPID MAPS ID:	LMSP0501AA03
CHEBI ID:	84716
HMDB ID:	HMDB0004971
KEGG ID:	C01190
Plant Metabolite Hub(Pmhub):	MS000007410

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