Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13478
Common Name:	PC(18:0/18:2(9Z,12Z))
Systematic Name:	1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
Synonyms:	1-Stearoyl-2-linoleoylphosphatidylcholine; 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphatidylcholine; 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine; Phosphatidylcholine(18:0/18:2w6) [PubChem Synonyms]
Exact Mass:	785.5935 (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:	C44H84NO8P
InChIKey:	FORFDCPQKJHEBF-VPUSDGANSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Diacylglycerophosphocholines [GP0101]
SMILES:	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=CC/C=CCCCCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6441487
LIPID MAPS ID:	LMGP01010768
CHEBI ID:	84822
HMDB ID:	HMDB0008039
Chemspider ID:	4945645
Plant Metabolite Hub(Pmhub):	MS000015341

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