Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	6164
Common Name:	DG(14:0/16:0/0:0)
Systematic Name:	1-tetradecanoyl-2-hexadecanoyl-sn-glycerol
RefMet Name:	DG 14:0/16:0/0:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	540.4754 (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:	C33H64O5
InChIKey:	NYNQTTOUQMCOEM-HKBQPEDESA-N
LIPID MAPS Category:	Glycerolipids [GL]
LIPID MAPS mainclass:	Diradylglycerols [GL02]
LIPID MAPS subclass:	Diacylglycerols [GL0201]
SMILES:	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13734178
LIPID MAPS ID:	LMGL02010378
CHEBI ID:	84385
HMDB ID:	HMDB0007011
Chemspider ID:	24765845

Calculated physicochemical properties (?):

Heavy Atoms:	38
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	32
van der Waals Molecular volume:	618.13 Å3 molecule-1
Toplogical Polar Sufrace Area:	72.83 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	5
logP:	10.47
Molar Refractivity:	160.81
Fraction sp3 Carbons:	0.94
sp3 Carbons:	31

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