Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56578
Common Name:	Heptaethylene glycol
Systematic Name:	3,6,9,12,15,18-hexaoxaicosane-1,20-diol
RefMet Name:	Heptaethylene glycol
Synonyms:	3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL; 3,6,9,12,15,18-hexaoxaeicosane-1,20-diol; 3,6,9,12,15,18-hexaoxaicosane-1,20-diol; Heptaethylene glycol [PubChem Synonyms]
Exact Mass:	326.1941 (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:	C14H30O8
InChIKey:	XPJRQAIZZQMSCM-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Ethers [C0000254]
ClassyFire direct parent:	Polyethylene glycols [C0003338]
SMILES:	C(COCCOCCOCCOCCOCCOCCO)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	79718
CHEBI ID:	44748
HMDB ID:	HMDB0061835
Plant Metabolite Hub(Pmhub):	MS000007278

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	19
van der Waals Molecular volume:	321.08 Å3 molecule-1
Toplogical Polar Sufrace Area:	95.84 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	8
logP:	3.06
Molar Refractivity:	85.95
Fraction sp3 Carbons:	1.00
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