Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	14666
Common Name:	PC(O-16:0/18:0)
Systematic Name:	1-hexadecyl-2-octadecanoyl-sn-glycero-3-phosphocholine
RefMet Name:	PC O-16:0/18:0
Synonyms:	3,5,8-Trioxa-4-phosphahexacosan-1-aminium, 7-[(hexadecyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-, inner salt, 4-oxide, (R)- [PubChem Synonyms]
Exact Mass:	747.6142 (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:	C42H86NO7P
InChIKey:	PXPSGTINXJQLBR-VQJSHJPSSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	1-alkyl,2-acylglycerophosphocholines [GP0102]
SMILES:	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)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:	11803170
LIPID MAPS ID:	LMGP01020033
CHEBI ID:	86229
HMDB ID:	HMDB0013405
Chemspider ID:	9977836

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