Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13674
Common Name:	PC(24:0/24:0)
Systematic Name:	1,2-ditetracosanoyl-sn-glycero-3-phosphocholine
RefMet Name:	PC 24:0/24:0
Synonyms:	3,5,9-Trioxa-4-phosphatritriacontan-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxotetracosyl)oxy]-, inner salt, 4-oxide, (R)-; Choline, phosphate, ester with 1,2-ditetracosanoin [PubChem Synonyms]
Exact Mass:	957.8126 (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:	C56H112NO8P
InChIKey:	XOAMGMFHUNHBEM-AXAMJWTMSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Diacylglycerophosphocholines [GP0101]
SMILES:	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24779171
LIPID MAPS ID:	LMGP01011159
HMDB ID:	HMDB0008782
Chemspider ID:	21403066

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