Metabolomics Structure Database

 
MW REGNO: 37074
Common Name:D-Xylose
Systematic Name:(3R,4S,5R)-oxane-2,3,4,5-tetrol
RefMet Name:Xylose
Synonyms: [PubChem Synonyms]
Exact Mass:
150.0528 (neutral)    Calculate m/z:
Formula:C5H10O5
InChIKey:SRBFZHDQGSBBOR-IOVATXLUSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:Pentoses [C0001497]
NP-MRD NMR spectra:View NMR spectra
SMILES:C1[C@H]([C@@H]([C@H](C(O)O1)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:135191
CHEBI ID:53455
HMDB ID:HMDB0000098
KEGG ID:C00181
Chemspider ID:119104
METLIN ID:314
MetaCyc ID:XYLOSE
NP-MRD ID(NMR):NP0001416
EPA CompTox DB:DTXCID60209350
Plant Metabolite Hub(Pmhub):MS000002681

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 126.65 Å3 molecule-1  
Toplogical Polar Sufrace Area: 92.22 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 5  
logP: -1.15  
Molar Refractivity: 32.52  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 5  

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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