Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	14994
Common Name:	PC(16:0/0:0)
Systematic Name:	1-hexadecanoyl-sn-glycero-3-phosphocholine
RefMet Name:	LPC 16:0/0:0
Synonyms:	LPC(16:0/0:0); 16:0 LYSO-PC; 1-palmitoyl-phosphatidylcholine; 3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 4,7-dihydroxy-N,N,N-trimethyl-10-oxo-, inner salt, 4-oxide [PubChem Synonyms]
Exact Mass:	495.3325 (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:	C24H50NO7P
InChIKey:	ASWBNKHCZGQVJV-HSZRJFAPSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Monoacylglycerophosphocholines [GP0105]
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	460602
LIPID MAPS ID:	LMGP01050018
CHEBI ID:	72998
HMDB ID:	HMDB0010382
KEGG ID:	C04230
Chemspider ID:	405287
Plant Metabolite Hub(Pmhub):	MS000009796

Calculated physicochemical properties (?):

Heavy Atoms:	33
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	24
van der Waals Molecular volume:	513.48 Å3 molecule-1
Toplogical Polar Sufrace Area:	105.12 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	8
logP:	6.01
Molar Refractivity:	132.16
Fraction sp3 Carbons:	0.96
sp3 Carbons:	23

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