Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5891
Common Name:	DG(16:1(9Z)/22:0/0:0)
Systematic Name:	1-(9Z-hexadecenoyl)-2-docosanoyl-sn-glycerol
Synonyms:	DG(16:1/22:0/0:0)[iso2] [PubChem Synonyms]
Exact Mass:	650.5849 (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:	C41H78O5
InChIKey:	BZRVDTDUKMXTCU-QZEPCWIRSA-N
LIPID MAPS Category:	Glycerolipids [GL]
LIPID MAPS mainclass:	Diradylglycerols [GL02]
LIPID MAPS subclass:	Diacylglycerols [GL0201]
SMILES:	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=CCCCCCC
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9543771
LIPID MAPS ID:	LMGL02010105
CHEBI ID:	88484
HMDB ID:	HMDB0007144
Chemspider ID:	7822721

Calculated physicochemical properties (?):

Heavy Atoms:	46
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	39
van der Waals Molecular volume:	753.89 Å3 molecule-1
Toplogical Polar Sufrace Area:	72.83 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	5
logP:	13.37
Molar Refractivity:	197.65
Fraction sp3 Carbons:	0.90
sp3 Carbons:	37

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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