Metabolomics Structure Database

 
MW REGNO: 38242
Common Name:Lactaldehyde
Systematic Name:(2S)-2-hydroxypropanal
RefMet Name:Lactaldehyde
Synonyms: [PubChem Synonyms]
Exact Mass:
74.0368 (neutral)    Calculate m/z:
Formula:C3H6O2
InChIKey:BSABBBMNWQWLLU-VKHMYHEASA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbonyl compounds [C0001831]
ClassyFire direct parent:Alpha-hydroxyaldehydes [C0003675]
SMILES:C[C@@H](C=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:439231
CHEBI ID:18041
HMDB ID:HMDB0003052
KEGG ID:C00424
Chemspider ID:388368
METLIN ID:3214
MetaCyc ID:LACTALD
Plant Metabolite Hub(Pmhub):MS000016867

Calculated physicochemical properties (?):

Heavy Atoms: 5  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 75.40 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: -0.15  
Molar Refractivity: 18.26  
Fraction sp3 Carbons: 0.67  
sp3 Carbons: 2  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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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