Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13575
Common Name:	PC(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))
Systematic Name:	1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
Synonyms:	3,5,9-Trioxa-4-phosphaheptacosa-18,21,24-trien-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxo-9,12,15-octadecatrienyl)oxy]-, inner salt, 4-oxide, [R-(all-Z)]-; L-alpha-Di(cis,cis,cis-9,12,15-octadecatrienoyl) lecithin; L-alpha-Dilinolenoyl phosphatidylcholine; L-Dilinolenoyl lecithin; PC(18:3/18:3) [PubChem Synonyms]
Exact Mass:	777.5309 (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:	C44H76NO8P
InChIKey:	XXKFQTJOJZELMD-JICBSJGISA-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)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=CC/C=CC/C=CCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24778990
LIPID MAPS ID:	LMGP01010956
CHEBI ID:	86161
HMDB ID:	HMDB0008206
Chemspider ID:	24766868
Plant Metabolite Hub(Pmhub):	MS000250839

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