Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	73436
Common Name:	CL(1'-[20:4(5Z,8Z,11Z,14Z)/18:1(9Z)],3'-[16:0/16:0])
Systematic Name:	1'-[1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho],3'-[1,2-dihexadecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms:	[PubChem Synonyms]
Exact Mass:	1426.9879 (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:	C79H144O17P2
InChIKey:	QSSSMCXDGWQLTN-DPAFQIPISA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoglycerophosphoglycerols [GP12]
LIPID MAPS subclass:	Diacylglycerophosphoglycerophosphodiradylglycerols (Cardiolipins)
SMILES:	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCC/C=CCCCCCCCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118702948
LIPID MAPS ID:	LMGP12011159
HMDB ID:	HMDB0056451

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