Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71906
Common Name:	Cer(d18:1/24:1)
Systematic Name:	N-[(E,1S,2R)-2-hydroxy-1-methylol-heptadec-3-enyl]formamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	327.2770 (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:	C19H37NO3
InChIKey:	PTGGMPLMNDBPGB-CXISOLTFSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Carboxylic acid derivatives [C0001093]
ClassyFire direct parent:	Secondary carboxylic acid amides [C0001663]
SMILES:	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC=O)O
Studies:	-

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PubChem CID:	17756770
CHEBI ID:	52639

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