Metabolomics Structure Database

 
MW REGNO: 68504
Common Name:Lichenin
Systematic Name:(2S,3R,4R)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol
RefMet Name:Lichenin
Synonyms:AC1L96YH [PubChem Synonyms]
Exact Mass:
162.0528 (neutral)    Calculate m/z:
Formula:C6H10O5
InChIKey:CXKKSSKKIOZUNR-ZLUOBGJFSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Alcohols and polyols [C0000129]
ClassyFire direct parent:Secondary alcohols [C0001661]
SMILES:C([C@H]1[C@@H]([C@H](C(=CO1)O)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:439241
HMDB ID:HMDB0302349
KEGG ID:C00478
Plant Metabolite Hub(Pmhub):MS000016881

Calculated physicochemical properties (?):

Heavy Atoms: 11  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 141.31 Å3 molecule-1  
Toplogical Polar Sufrace Area: 92.22 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 5  
logP: -0.36  
Molar Refractivity: 36.71  
Fraction sp3 Carbons: 0.67  
sp3 Carbons: 4  

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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