Metabolomics Structure Database

 
MW REGNO: 41464
Common Name:D-Xylono-1,5-lactone
Systematic Name:(3R,4S,5R)-3,4,5-trihydroxyoxan-2-one
RefMet Name:D-Xylono-1,5-lactone
Synonyms:D-Xylonolactone [PubChem Synonyms]
Exact Mass:
148.0372 (neutral)    Calculate m/z:
Formula:C5H8O5
InChIKey:XXBSUZSONOQQGK-FLRLBIABSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Lactones [C0000050]
ClassyFire subclass:Delta valerolactones [C0001244]
ClassyFire direct parent:Delta valerolactones [C0001244]
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:439692
CHEBI ID:15867
HMDB ID:HMDB0011676
KEGG ID:C02266
Chemspider ID:388758
MetaCyc ID:CPD-360
Plant Metabolite Hub(Pmhub):MS000017516

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 124.01 Å3 molecule-1  
Toplogical Polar Sufrace Area: 89.06 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 5  
logP: -1.23  
Molar Refractivity: 31.01  
Fraction sp3 Carbons: 0.80  
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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