Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13416
Common Name:	PC(16:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name:	1-hexadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine
Synonyms:	3,5,8-Trioxa-4-phosphatriaconta-15,18,21,24-tetraen-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxohexadecyl)oxy]methyl]-, inner salt, 4-oxide, [R-(all-Z)]-; PC(16:0/22:4) [PubChem Synonyms]
Exact Mass:	809.5935 (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:	C46H84NO8P
InChIKey:	IRWRFKUTKSUFST-MDYGELLQSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Diacylglycerophosphocholines [GP0101]
SMILES:	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)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:	24778732
LIPID MAPS ID:	LMGP01010642
CHEBI ID:	84573
HMDB ID:	HMDB0007988
Chemspider ID:	24766658

Calculated physicochemical properties (?):

Heavy Atoms:	56
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	42
van der Waals Molecular volume:	889.67 Å3 molecule-1
Toplogical Polar Sufrace Area:	111.19 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	9
logP:	13.48
Molar Refractivity:	233.67
Fraction sp3 Carbons:	0.78
sp3 Carbons:	36

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