Metabolomics Structure Database

 
MW REGNO: 67981
Common Name:4-Methylumbelliferyl glucuronide
Systematic Name:(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxo-chromen-7-yl)oxy-tetrahydropyran-2-carboxylic acid
RefMet Name:4-Methylumbelliferyl glucuronide
Synonyms:ST044517; MolMap_000057; AC1L3MB1; AC1Q69Y2 [PubChem Synonyms]
Exact Mass:
352.0794 (neutral)    Calculate m/z:
Formula:C16H16O9
InChIKey:ARQXEQLMMNGFDU-JHZZJYKESA-N
LIPID MAPS Category:Polyketides
LIPID MAPS mainclass:Flavonoids
LIPID MAPS subclass:Coumarins
Massbank MS spectra:View MS spectra
SMILES:CC1=CC(=O)Oc2cc(ccc21)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:91553
CHEBI ID:1904
HMDB ID:HMDB0240464
KEGG ID:C11584
EPA CompTox DB:DTXCID10908664
Plant Metabolite Hub(Pmhub):MS000000655
PhytoHub ID:PHUB001438

Calculated physicochemical properties (?):

Heavy Atoms: 25  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 3  
van der Waals Molecular volume: 289.75 Å3 molecule-1  
Toplogical Polar Sufrace Area: 148.73 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 9  
logP: 1.70  
Molar Refractivity: 84.83  
Fraction sp3 Carbons: 0.38  
sp3 Carbons: 6  

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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