Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5779
Common Name:	Noladin Ether
Systematic Name:	2-(5Z,8Z,11Z,14Z-eicosatetraenyl)-sn-glycerol
RefMet Name:	MG 0:0/20:4(5Z,8Z,11Z,14Z)/0:0
Synonyms:	2-AG ether; 5Z,?8Z,?11Z,?14Z-?eicosatetraen-?2-?glyceryl ether [PubChem Synonyms]
Exact Mass:	364.2977 (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:	C23H40O3
InChIKey:	CUJUUWXZAQHCNC-DOFZRALJSA-N
LIPID MAPS Category:	Glycerolipids [GL]
LIPID MAPS mainclass:	Monoradylglycerols [GL01]
LIPID MAPS subclass:	Monoacylglycerols [GL0101]
SMILES:	CCCCC/C=CC/C=CC/C=CC/C=CCCCCOC(CO)CO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6483057
LIPID MAPS ID:	LMGL01020034
CHEBI ID:	75913
HMDB ID:	HMDB0013657
Chemspider ID:	4983515
Plant Metabolite Hub(Pmhub):	MS000241847

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	18
van der Waals Molecular volume:	422.27 Å3 molecule-1
Toplogical Polar Sufrace Area:	49.69 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	6.64
Molar Refractivity:	114.30
Fraction sp3 Carbons:	0.65
sp3 Carbons:	15

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