Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13353
Common Name:	PC(14:0/18:2(9Z,12Z))
Systematic Name:	1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
Synonyms:	3,5,8-Trioxa-4-phosphahexacosa-17,20-dien-1-aminium, 4-hydroxy-N,N,N-trimethyl-7-[[(1-oxotetradecyl)oxy]methyl]-, inner salt, 4-oxide, [R-(Z,Z)]-; PC(14:0/18:2) [PubChem Synonyms]
Exact Mass:	729.5309 (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:	C40H76NO8P
InChIKey:	IWXJKHSPEQSQMD-GMGFYYQASA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Diacylglycerophosphocholines [GP0101]
SMILES:	CCCCC/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:	24778624
LIPID MAPS ID:	LMGP01010496
CHEBI ID:	86094
HMDB ID:	HMDB0007874
Chemspider ID:	24766550
Plant Metabolite Hub(Pmhub):	MS000015305

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