Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48869
Common Name:	Glycerol 1-(5-hydroxydodecanoate)
Systematic Name:	2,3-dihydroxypropyl 5-hydroxydodecanoate
RefMet Name:	Glycerol-1-(5-hydroxydodecanoate)
Synonyms:	[PubChem Synonyms]
Exact Mass:	290.2093 (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:	C15H30O5
InChIKey:	KCEQGTJBAICOKH-UHFFFAOYSA-N
LIPID MAPS Category:	Glycerolipids
LIPID MAPS mainclass:	Monoradylglycerols
LIPID MAPS subclass:	MAG
SMILES:	CCCCCCCC(CCCC(=O)OCC(CO)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	175553
CHEBI ID:	174087
HMDB ID:	HMDB0040168
Chemspider ID:	152949

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	14
van der Waals Molecular volume:	309.37 Å3 molecule-1
Toplogical Polar Sufrace Area:	86.99 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	2.92
Molar Refractivity:	79.29
Fraction sp3 Carbons:	0.93
sp3 Carbons:	14

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