Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13354
Common Name:	PC(14:0/18:3(9Z,12Z,15Z))
Systematic Name:	1-tetradecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
Synonyms:	3,5,8-Trioxa-4-phosphahexacosa-17,20,23-trien-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxotetradecyl)oxy]methyl]-, inner salt, 4-oxide, [R-(all-Z)]-; PC(14:0/18:3) [PubChem Synonyms]
Exact Mass:	727.5152 (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:	C40H74NO8P
InChIKey:	AGQKQQAJRFTOGL-XPTMXNASSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Diacylglycerophosphocholines [GP0101]
SMILES:	CC/C=CC/C=CC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24778625
LIPID MAPS ID:	LMGP01010497
CHEBI ID:	86095
HMDB ID:	HMDB0007876
Chemspider ID:	24766552
Plant Metabolite Hub(Pmhub):	MS000015306

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