Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	14705
Common Name:	PC(O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name:	1-octadecyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine
Synonyms:	3,5,8-Trioxa-4-phosphatriaconta-12,15,18,21,24,27-hexaen-1-aminium, 4-hydroxy-N,N,N-trimethyl-7-[(octadecyloxy)methyl]-9-oxo-, inner salt, 4-oxide, [R-(all-Z)]-; PC(O-18:0/22:6) [PubChem Synonyms]
Exact Mass:	819.6142 (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:	C48H86NO7P
InChIKey:	QBZALASVZLFAHF-KYPHJRDXSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	1-alkyl,2-acylglycerophosphocholines [GP0102]
SMILES:	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)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:	24779341
LIPID MAPS ID:	LMGP01020110
CHEBI ID:	86252
HMDB ID:	HMDB0013422
Chemspider ID:	24822905
Plant Metabolite Hub(Pmhub):	MS000008892

Calculated physicochemical properties (?):

Heavy Atoms:	57
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	42
van der Waals Molecular volume:	912.84 Å3 molecule-1
Toplogical Polar Sufrace Area:	94.12 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	8
logP:	14.57
Molar Refractivity:	243.07
Fraction sp3 Carbons:	0.73
sp3 Carbons:	35

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