Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	40928
Common Name:	LysoPC(22:5(4Z,7Z,10Z,13Z,16Z))
Systematic Name:	(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium
RefMet Name:	LPC 22:5(4Z,7Z,10Z,13Z,16Z)
Synonyms:	[PubChem Synonyms]
Exact Mass:	569.3481 (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:	C30H52NO7P
InChIKey:	YBUXFQUGNPBZPS-YNBHEIDWSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Monoacylglycerophosphocholines [GP0105]
SMILES:	CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	53480473
LIPID MAPS ID:	LMGP01050142
CHEBI ID:	74348
HMDB ID:	HMDB0010402
KEGG ID:	C04230
Chemspider ID:	24766537

Calculated physicochemical properties (?):

Heavy Atoms:	39
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	25
van der Waals Molecular volume:	604.08 Å3 molecule-1
Toplogical Polar Sufrace Area:	105.12 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	8
logP:	7.23
Molar Refractivity:	159.39
Fraction sp3 Carbons:	0.63
sp3 Carbons:	19

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