Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	15052
Common Name:	PC(O-16:0/0:0)
Systematic Name:	1-hexadecyl-sn-glycero-3-phosphocholine
RefMet Name:	LPC O-16:0
Synonyms:	3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 4,7-dihydroxy-N,N,N-trimethyl-, inner salt, 4-oxide, (R)-; 1-O-Hexadecyl-2-lyso-sn-glycero-3-phosphocholine; 1-O-Hexadecyl-sn-glycero-3-phosphatidylcholine; 1-O-Hexadecyl-sn-glycero-3-phosphocholine; 1-O-Hexadecyl-sn-glyceryl-3-phosphorylcholine; Lyso-platelet-activating factor [PubChem Synonyms]
Exact Mass:	481.3532 (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:	C24H52NO6P
InChIKey:	VLBPIWYTPAXCFJ-XMMPIXPASA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Monoalkylglycerophosphocholines [GP0106]
SMILES:	CCCCCCCCCCCCCCCCOC[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:	162126
LIPID MAPS ID:	LMGP01060010
CHEBI ID:	64496
KEGG ID:	C04317
Marine Natural Products DB:	CMNPD3001

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	24
van der Waals Molecular volume:	507.33 Å3 molecule-1
Toplogical Polar Sufrace Area:	88.05 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	7
logP:	6.76
Molar Refractivity:	132.51
Fraction sp3 Carbons:	1.00
sp3 Carbons:	24

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