Metabolomics Structure Database

 
MW REGNO: 37414
Common Name:D-Mannitol
Systematic Name:(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
RefMet Name:Mannitol
Synonyms: [PubChem Synonyms]
Exact Mass:
182.0790 (neutral)    Calculate m/z:
Formula:C6H14O6
InChIKey:FBPFZTCFMRRESA-KVTDHHQDSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:Sugar alcohols [C0002210]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:6251
CHEBI ID:16899
HMDB ID:HMDB0000765
KEGG ID:C00392
Chemspider ID:6015
METLIN ID:142
BMRB ID:bmse000099
MetaCyc ID:MANNITOL
NP-MRD ID(NMR):NP0000500
EPA CompTox DB:DTXCID10208858
Plant Metabolite Hub(Pmhub):MS000000828

Calculated physicochemical properties (?):

Heavy Atoms: 12  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 165.10 Å3 molecule-1  
Toplogical Polar Sufrace Area: 121.38 Å2 molecule-1  
Hydrogen Bond Donors: 6  
Hydrogen Bond Acceptors: 6  
logP: -1.87  
Molar Refractivity: 41.23  
Fraction sp3 Carbons: 1.00  
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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