Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13280
Common Name:	1,2-dihexadecanoyl-sn-glycero-3-phosphosulfocholine
Systematic Name:	1,2-dihexadecanoyl-sn-glycero-3-phosphosulfocholine
Synonyms:	[PubChem Synonyms]
Exact Mass:	736.5077 (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:	C39H77O8PS
InChIKey:	BDQBLFGUSROMJZ-DIPNUNPCSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Other Glycerophospholipids [GP00]
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[S+](C)C)OC(=O)CCCCCCCCCCCCCCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42607416
LIPID MAPS ID:	LMGP00000050

Calculated physicochemical properties (?):

Heavy Atoms:	49
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	40
van der Waals Molecular volume:	786.64 Å3 molecule-1
Toplogical Polar Sufrace Area:	111.19 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	8
logP:	12.21
Molar Refractivity:	207.53
Fraction sp3 Carbons:	0.95
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