Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	40925
Common Name:	LysoPC(20:3(5Z,8Z,11Z))
Systematic Name:	(2-{[(2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
RefMet Name:	LPC 20:3(5Z,8Z,11Z)
Synonyms:	[PubChem Synonyms]
Exact Mass:	545.3481 (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:	C28H52NO7P
InChIKey:	YHGXYYIGHBPDMX-BUTFDPNWSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Monoacylglycerophosphocholines [GP0105]
SMILES:	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	53480467
LIPID MAPS ID:	LMGP01050139
CHEBI ID:	74343
HMDB ID:	HMDB0010393
KEGG ID:	C04230
Chemspider ID:	24766531

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