Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13281
Common Name:	1,2-ditetradecanoyl-sn-glycero-3-phosphosulfocholine
Systematic Name:	1,2-ditetradecanoyl-sn-glycero-3-phosphosulfocholine
Synonyms:	[PubChem Synonyms]
Exact Mass:	680.4451 (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:	C35H69O8PS
InChIKey:	SIAMJSNNNCYTRM-MGBGTMOVSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Other Glycerophospholipids [GP00]
SMILES:	CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[S+](C)C)OC(=O)CCCCCCCCCCCCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42607418
LIPID MAPS ID:	LMGP00000051
CHEBI ID:	63031

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