Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56662
Common Name:	Decaethylene glycol
Systematic Name:	3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol
RefMet Name:	Decaethylene glycol
Synonyms:	3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL; 3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol; PEG-10; Polyethylene glycol 500; Polyoxyethylene (10) [PubChem Synonyms]
Exact Mass:	458.2727 (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:	C20H42O11
InChIKey:	DTPCFIHYWYONMD-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Ethers [C0000254]
ClassyFire direct parent:	Polyethylene glycols [C0003338]
Massbank MS spectra:	View MS spectra
SMILES:	C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	79689
CHEBI ID:	46550
Plant Metabolite Hub(Pmhub):	MS000007327

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