Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13482
Common Name:	PC(18:0/20:0)
Systematic Name:	1-octadecanoyl-2-eicosanoyl-sn-glycero-3-phosphocholine
RefMet Name:	PC 18:0/20:0
Synonyms:	3,5,8-Trioxa-4-phosphaoctacosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxooctadecyl)oxy]methyl]-, inner salt, 4-oxide, (R)- [PubChem Synonyms]
Exact Mass:	817.6561 (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:	C46H92NO8P
InChIKey:	ZNSGCWMTNLBFEQ-USYZEHPZSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Diacylglycerophosphocholines [GP0101]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)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:	24778840
LIPID MAPS ID:	LMGP01010781
CHEBI ID:	86167
HMDB ID:	HMDB0008043
Chemspider ID:	24766708
Plant Metabolite Hub(Pmhub):	MS000009093

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