Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87175
Common Name:	Glycolaldehyde dimer
Systematic Name:	1,4-dioxane-2,5-diol
RefMet Name:	Glycolaldehyde dimer
Synonyms:	[PubChem Synonyms]
Exact Mass:	120.0423 (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:	C4H8O4
InChIKey:	ATFVTAOSZBVGHC-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Dioxanes [C0000368]
ClassyFire subclass:	1,4-dioxanes [C0001313]
ClassyFire direct parent:	1,4-dioxanes [C0001313]
MoNA MS spectra:	View MS spectra
SMILES:	C1C(O)OCC(O)O1
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	186078
Chemspider ID:	161748
Plant Metabolite Hub(Pmhub):	MS000015892

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