Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	14667
Common Name:	PC(O-16:0/18:2(9Z,12Z))
Systematic Name:	1-hexadecyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
Synonyms:	3,5,8-Trioxa-4-phosphahexacosa-17,20-dien-1-aminium, 7-[(hexadecyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-, inner salt, 4-oxide, [R-(Z,Z)]-; PC(O-16:0/18:2) [PubChem Synonyms]
Exact Mass:	743.5829 (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:	C42H82NO7P
InChIKey:	IQACMFWAGALEAQ-WESJWMGVSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	1-alkyl,2-acylglycerophosphocholines [GP0102]
SMILES:	CCCCC/C=CC/C=CCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6443157
LIPID MAPS ID:	LMGP01020039
CHEBI ID:	86231
HMDB ID:	HMDB0011151
Chemspider ID:	4947190

Calculated physicochemical properties (?):

Heavy Atoms:	51
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	40
van der Waals Molecular volume:	819.60 Å3 molecule-1
Toplogical Polar Sufrace Area:	94.12 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	8
logP:	13.13
Molar Refractivity:	215.74
Fraction sp3 Carbons:	0.88
sp3 Carbons:	37

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