Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13299
Common Name:	PC(18:0/18:0)
Systematic Name:	1,2-dioctadecanoyl-sn-glycero-3-phosphocholine
RefMet Name:	PC 18:0/18:0
Synonyms:	Distearoyl phosphatidylcholine; 1,2-distearoyl-sn-glycero-3-phosphocholine; Di-stearoyl-phosphatidylcholine [PubChem Synonyms]
Exact Mass:	789.6248 (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:	C44H88NO8P
InChIKey:	NRJAVPSFFCBXDT-HUESYALOSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Diacylglycerophosphocholines [GP0101]
SMILES:	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	94190
LIPID MAPS ID:	LMGP01010006
CHEBI ID:	83718
HMDB ID:	HMDB0008036
Chemspider ID:	85004

Calculated physicochemical properties (?):

Heavy Atoms:	54
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	44
van der Waals Molecular volume:	865.63 Å3 molecule-1
Toplogical Polar Sufrace Area:	111.19 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	9
logP:	13.60
Molar Refractivity:	224.81
Fraction sp3 Carbons:	0.95
sp3 Carbons:	42

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