Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	15001
Common Name:	PC(18:1(9Z)/0:0)
Systematic Name:	1-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine
Synonyms:	3,5,9-Trioxa-4-phosphaheptacos-18-en-1-aminium, 4,7-dihydroxy-N,N,N-trimethyl-10-oxo-, inner salt, 4-oxide, [R-(Z)]-; Choline, hydroxide, dihydrogen phosphate, inner salt, 3-ester with 1-monoolein, L-; Choline, phosphate 3-ester with 1-monoolein, L-; Olein, 1-mono-, 3-(dihydrogen phosphate), monoester with choline hydroxide, inner salt, L-; 1-O-Oleoyl-sn-glycero-3-phosphocholine; 1-Oleoyl-sn-glycero-3-phosphorylcholine; PC(18:1/0:0) [PubChem Synonyms]
Exact Mass:	521.3481 (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:	C26H52NO7P
InChIKey:	YAMUFBLWGFFICM-PTGWMXDISA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Monoacylglycerophosphocholines [GP0105]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16081932
LIPID MAPS ID:	LMGP01050032
CHEBI ID:	28610
HMDB ID:	HMDB0002815
Chemspider ID:	17240641
METLIN ID:	184
Plant Metabolite Hub(Pmhub):	MS000009790

Calculated physicochemical properties (?):

Heavy Atoms:	35
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	25
van der Waals Molecular volume:	545.44 Å3 molecule-1
Toplogical Polar Sufrace Area:	105.12 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	8
logP:	6.56
Molar Refractivity:	141.30
Fraction sp3 Carbons:	0.88
sp3 Carbons:	23

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