Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13298
Common Name:	PC(16:0/18:1(9Z))
Systematic Name:	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine
RefMet Name:	PC 16:0/18:1(9Z)
Synonyms:	PC(16:0/18:1); Palmitoyloleoylphosphatidylcholine; 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine; PC(16:0/18:1w9); POPC [PubChem Synonyms]
Exact Mass:	759.5778 (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:	C42H82NO8P
InChIKey:	WTJKGGKOPKCXLL-VYOBOKEXSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Diacylglycerophosphocholines [GP0101]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5497103
LIPID MAPS ID:	LMGP01010005
CHEBI ID:	73001
HMDB ID:	HMDB0007972
Chemspider ID:	4593686
Plant Metabolite Hub(Pmhub):	MS000015318

Calculated physicochemical properties (?):

Heavy Atoms:	52
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	41
van der Waals Molecular volume:	828.39 Å3 molecule-1
Toplogical Polar Sufrace Area:	111.19 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	9
logP:	12.59
Molar Refractivity:	215.48
Fraction sp3 Carbons:	0.90
sp3 Carbons:	38

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