Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56585
Common Name:	Octaethylene glycol
Systematic Name:	3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol
RefMet Name:	Octaethylene glycol
Synonyms:	3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL; 3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol [PubChem Synonyms]
Exact Mass:	370.2203 (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:	C16H34O9
InChIKey:	GLZWNFNQMJAZGY-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Ethers [C0000254]
ClassyFire direct parent:	Polyethylene glycols [C0003338]
MoNA MS spectra:	View MS spectra
SMILES:	C(COCCOCCOCCOCCOCCOCCOCCO)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	78798
CHEBI ID:	44794
HMDB ID:	HMDB0094680
EPA CompTox DB:	DTXCID8032338
Plant Metabolite Hub(Pmhub):	MS000015697

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	22
van der Waals Molecular volume:	364.47 Å3 molecule-1
Toplogical Polar Sufrace Area:	105.07 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	9
logP:	3.64
Molar Refractivity:	97.74
Fraction sp3 Carbons:	1.00
sp3 Carbons:	16

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