Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	14695
Common Name:	PC(O-18:0/18:0)
Systematic Name:	1-octadecyl-2-octadecanoyl-sn-glycero-3-phosphocholine
RefMet Name:	PC O-18:0/18:0
Synonyms:	3,5,9-Trioxa-4-phosphaheptacosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-7-[(1-oxooctadecyl)oxy]-, inner salt, 4-oxide, (R)- [PubChem Synonyms]
Exact Mass:	775.6455 (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:	C44H90NO7P
InChIKey:	BKEDGKIMIUGHDV-VZUYHUTRSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	1-alkyl,2-acylglycerophosphocholines [GP0102]
SMILES:	CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
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:	24779326
LIPID MAPS ID:	LMGP01020091
CHEBI ID:	86239
HMDB ID:	HMDB0013417
Chemspider ID:	24822889

Calculated physicochemical properties (?):

Heavy Atoms:	53
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	44
van der Waals Molecular volume:	859.48 Å3 molecule-1
Toplogical Polar Sufrace Area:	94.12 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	8
logP:	14.36
Molar Refractivity:	225.16
Fraction sp3 Carbons:	0.98
sp3 Carbons:	43

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