Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	72284
Common Name:	CL(1'-[16:0/16:0],3'-[16:0/16:0])
Systematic Name:	1',3'-Bis-[1,2-dihexadecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms:	[PubChem Synonyms]
Exact Mass:	1352.9722 (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:	C73H142O17P2
InChIKey:	GRTNLBQYBYZCCM-ULKDXPJMSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoglycerophosphoglycerols [GP12]
LIPID MAPS subclass:	Diacylglycerophosphoglycerophosphodiradylglycerols (Cardiolipins)
SMILES:	CCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	49859692
LIPID MAPS ID:	LMGP12010007
CHEBI ID:	104586
HMDB ID:	HMDB0056387

Calculated physicochemical properties (?):

Heavy Atoms:	92
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	78
van der Waals Molecular volume:	1449.99 Å3 molecule-1
Toplogical Polar Sufrace Area:	236.95 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	17
logP:	24.36
Molar Refractivity:	376.59
Fraction sp3 Carbons:	0.95
sp3 Carbons:	69

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