Metabolomics Structure Database

 
MW REGNO: 42912
Common Name:Lactulose
Systematic Name:(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
RefMet Name:Lactulose
Synonyms: [PubChem Synonyms]
Exact Mass:
342.1162 (neutral)    Calculate m/z:
Formula:C12H22O11
InChIKey:JCQLYHFGKNRPGE-FCVZTGTOSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:O-glycosyl compounds [C0002207]
Massbank MS spectra:View MS spectra
SMILES:C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@](CO)([C@H]1O)O)O)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:11333
CHEBI ID:6359
HMDB ID:HMDB0000740
KEGG ID:C07064
Chemspider ID:10856
EPA CompTox DB:DTXCID10209986
Plant Metabolite Hub(Pmhub):MS000008552

Calculated physicochemical properties (?):

Heavy Atoms: 23  
Rings: 2  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 288.13 Å3 molecule-1  
Toplogical Polar Sufrace Area: 193.67 Å2 molecule-1  
Hydrogen Bond Donors: 8  
Hydrogen Bond Acceptors: 11  
logP: -1.96  
Molar Refractivity: 74.72  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 12  

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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