Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	6109
Common Name:	DG(12:0/12:0/0:0)
Systematic Name:	1,2-didodecanoyl-sn-glycerol
RefMet Name:	DG 12:0/12:0/0:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	456.3815 (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:	C27H52O5
InChIKey:	OQQOAWVKVDAJOI-VWLOTQADSA-N
LIPID MAPS Category:	Glycerolipids [GL]
LIPID MAPS mainclass:	Diradylglycerols [GL02]
LIPID MAPS subclass:	Diacylglycerols [GL0201]
SMILES:	CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	151838
LIPID MAPS ID:	LMGL02010323
CHEBI ID:	183968
HMDB ID:	HMDB0093027
Plant Metabolite Hub(Pmhub):	MS000129998

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	26
van der Waals Molecular volume:	514.33 Å3 molecule-1
Toplogical Polar Sufrace Area:	72.83 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	5
logP:	8.13
Molar Refractivity:	133.10
Fraction sp3 Carbons:	0.93
sp3 Carbons:	25

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