Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30568
Common Name:	Cer(d18:1/22:0)
Systematic Name:	N-(docosanoyl)-sphing-4-enine
RefMet Name:	Cer 18:1;O2/22:0
Synonyms:	C22 Cer; N-(docosanoyl)-ceramide; N-(docosanoyl)-ceramide; N-behenoyl-sphingosine [PubChem Synonyms]
Exact Mass:	621.6060 (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:	C40H79NO3
InChIKey:	KEPQASGDXIEOIL-GLQCRSEXSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Ceramides [SP02]
LIPID MAPS subclass:	N-acylsphingosines (ceramides) [SP0201]
SMILES:	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283567
LIPID MAPS ID:	LMSP02010008
CHEBI ID:	72966
HMDB ID:	HMDB0004952
Chemspider ID:	4446680
METLIN ID:	7205
Plant Metabolite Hub(Pmhub):	MS000015276

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