Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13369
Common Name:	PC(15:0/15:0)
Systematic Name:	1,2-dipentadecanoyl-sn-glycero-3-phosphocholine
RefMet Name:	PC 15:0/15:0
Synonyms:	3,5,9-Trioxa-4-phosphatetracosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxopentadecyl)oxy]-, inner salt, 4-oxide, (R)-; Choline, hydroxide, dihydrogen phosphate, inner salt, ester with 1,2-dipentadecanoin, L-; Pentadecanoin, 1,2-di-, phosphate, ester with choline, L-; 1,2-Dipentadecanoyl-sn-glycero-3-phosphocholine; L-alpha-Dipentadecanoyl phosphatidylcholine [PubChem Synonyms]
Exact Mass:	705.5309 (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:	C38H76NO8P
InChIKey:	LJARBVLDSOWRJT-PSXMRANNSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Diacylglycerophosphocholines [GP0101]
SMILES:	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24778654
LIPID MAPS ID:	LMGP01010530
CHEBI ID:	86088
HMDB ID:	HMDB0007934
Chemspider ID:	24766610

Calculated physicochemical properties (?):

Heavy Atoms:	48
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	38
van der Waals Molecular volume:	761.83 Å3 molecule-1
Toplogical Polar Sufrace Area:	111.19 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	9
logP:	11.26
Molar Refractivity:	197.11
Fraction sp3 Carbons:	0.95
sp3 Carbons:	36

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