Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	14904
Common Name:	PC(O-16:1(9Z)/20:0)
Systematic Name:	1-(9Z-hexadecenyl)-2-eicosanoyl-sn-glycero-3-phosphocholine
RefMet Name:	PC O-16:1(9Z)/20:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	773.6298 (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:	C44H88NO7P
InChIKey:	NEMVGIRAGVGOLH-RPBJOJELSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
SMILES:	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCC/C=CCCCCCC)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:	53481711
LIPID MAPS ID:	LMGP01020258
CHEBI ID:	89893
HMDB ID:	HMDB0013414

Calculated physicochemical properties (?):

Heavy Atoms:	53
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	43
van der Waals Molecular volume:	856.84 Å3 molecule-1
Toplogical Polar Sufrace Area:	94.12 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	8
logP:	14.13
Molar Refractivity:	225.07
Fraction sp3 Carbons:	0.93
sp3 Carbons:	41

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