Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	14998
Common Name:	PC(18:0/0:0)
Systematic Name:	1-octadecanoyl-sn-glycero-3-phosphocholine
Synonyms:	LPC(18:0/0:0); 18:0 LYSO-PC; Stearin, 1-mono-, 3-(dihydrogen phosphate), monoester with choline hydroxide, inner salt, L-; 1-O-Stearoyl-sn-glycero-3-phosphocholine; 1-Octadecanoyl-sn-glycerol-3-phosphorylcholine; 1-Octadecanoyllysolecithin; 1-Stearoyl-sn-glycero-3-phosphocholine; 1-Stearoyl-sn-glycero-3-phosphorylcholine; 1-Stearoyl-sn-glycerol-3-phosphorylcholine [PubChem Synonyms]
Exact Mass:	523.3638 (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:	C26H54NO7P
InChIKey:	IHNKQIMGVNPMTC-RUZDIDTESA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Monoacylglycerophosphocholines [GP0105]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	497299
LIPID MAPS ID:	LMGP01050026
CHEBI ID:	73858
HMDB ID:	HMDB0010384
Chemspider ID:	435389
Plant Metabolite Hub(Pmhub):	MS000009803

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