Metabolomics Structure Database

 
MW REGNO: 73597
Common Name:1-deoxyerythritol
Systematic Name:1,2S,3R-butantriol
RefMet Name:1-Deoxyerythritol
Synonyms: [PubChem Synonyms]
Exact Mass:
106.0630 (neutral)    Calculate m/z:
Formula:C4H10O3
InChIKey:YAXKTBLXMTYWDQ-DMTCNVIQSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Alcohols and polyols [C0000129]
ClassyFire direct parent:1,2-diols [C0002467]
SMILES:C[C@H]([C@H](CO)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:12241264
CHEBI ID:166488

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

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