Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	14085
Common Name:	PC(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))
Systematic Name:	1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphocholine
Synonyms:	[PubChem Synonyms]
Exact Mass:	779.5465 (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:	C44H78NO8P
InChIKey:	QFDYIDGUKXRPKH-VSLGLSMXSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Diacylglycerophosphocholines [GP0101]
SMILES:	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52922845
LIPID MAPS ID:	LMGP01011683
CHEBI ID:	89439
HMDB ID:	HMDB0008204
KEGG ID:	C00157
Chemspider ID:	24766866
Plant Metabolite Hub(Pmhub):	MS000250838

Calculated physicochemical properties (?):

Heavy Atoms:	54
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	39
van der Waals Molecular volume:	852.43 Å3 molecule-1
Toplogical Polar Sufrace Area:	111.19 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	9
logP:	12.48
Molar Refractivity:	224.34
Fraction sp3 Carbons:	0.73
sp3 Carbons:	32

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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