Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87707
Common Name:	Cer(d22:1(4E)/20:0)
Systematic Name:	N-(eicosanoyl)-4E-docosasphingenine
RefMet Name:	Cer 22:1;O2/20:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	649.6373 (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:	C42H83NO3
InChIKey:	HQYUJUJPEMBFCF-AUTSUKAISA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Ceramides [SP02]
LIPID MAPS subclass:	N-acylsphingosines (ceramides) [SP0201]
SMILES:	CCCCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	134736247
LIPID MAPS ID:	LMSP02019CKH

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