Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13545
Common Name:	PC(18:1(9Z)/18:1(9Z))
Systematic Name:	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine
RefMet Name:	PC 18:1(9Z)/18:1(9Z)
Synonyms:	Dioleoyl phosphatidylcholine; 3,5,9-Trioxa-4-phosphaheptacos-18-en-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxo-9-octadecenyl)oxy]-, inner salt, 4-oxide, [R-(Z,Z)]-; Choline phosphate, 3-ester with L-1,2-diolein; Choline, hydroxide, dihydrogen phosphate, inner salt, ester with L-1,2-diolein; Olein, 1,2-di-, L-, dihydrogen phosphate, monoester with choline hydroxide; 1,2-Dioleoyl-L-alpha-lecithin; 1,2-dioleoyl-sn-glycero-3-phosphocholine; PC(18:1/18:1) [PubChem Synonyms]
Exact Mass:	785.5935 (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:	C44H84NO8P
InChIKey:	SNKAWJBJQDLSFF-NVKMUCNASA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Diacylglycerophosphocholines [GP0101]
Massbank MS spectra:	View MS spectra
SMILES:	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10350317
LIPID MAPS ID:	LMGP01010890
CHEBI ID:	74669
HMDB ID:	HMDB0000593
Plant Metabolite Hub(Pmhub):	MS000015350

Calculated physicochemical properties (?):

Heavy Atoms:	54
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	42
van der Waals Molecular volume:	860.35 Å3 molecule-1
Toplogical Polar Sufrace Area:	111.19 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	9
logP:	13.15
Molar Refractivity:	224.62
Fraction sp3 Carbons:	0.86
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