Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13615
Common Name:	PC(20:0/22:0)
Systematic Name:	1-eicosanoyl-2-docosanoyl-sn-glycero-3-phosphocholine
RefMet Name:	PC 20:0/22:0
Synonyms:	3,5,8-Trioxa-4-phosphatriacontan-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxoeicosyl)oxy]methyl]-, inner salt, 4-oxide, (R)- [PubChem Synonyms]
Exact Mass:	873.7187 (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:	C50H100NO8P
InChIKey:	UTWUFCVPUHKIOD-QSCHNALKSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Diacylglycerophosphocholines [GP0101]
SMILES:	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24779050
LIPID MAPS ID:	LMGP01011025
CHEBI ID:	86211
HMDB ID:	HMDB0008282
Chemspider ID:	24766943

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