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Bovine Metabolome Database



Showing metabocard for Galactitol (BMDB00107)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2005-11-16 15:48:42
Update Date 2009-05-05 20:57:41
Accession Number BMDB00107
Common Name Galactitol
Description A naturally occurring product of plants obtained following reduction of galactose. It appears as a white crystalline powder with a slight sweet taste. It may form in excess in the lens of the eye in galactosemias a deficiency of galactokinase.
Synonyms
  1. Dulcose
  2. Hexitol
  3. Melampyrin
  4. Melampyrit
  5. Euonymit
  6. Melampyrite
  7. Melampyrum
  8. Meso-galactitol
  9. Dulcitol
  10. D-dulcitol
  11. Dulcite
  12. Galactitol
  13. Ambap5938
Chemical IUPAC Name (2S,3R,4S,5R)-hexane-1,2,3,4,5,6-hexol
Chemical Formula C6H14O6
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Alcohols
Class
  • Alcohols and Polyols
Sub Class
  • Simple alcohols
Family
  • Mammalian_Metabolite
Species
  • primary alcohol; secondary alcohol; 1,2-diol
Biofunction
Application
Source
  • Endogenous
Average Molecular Weight 182.172
Monoisotopic Molecular Weight 182.079041
Isomeric SMILES OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
Canonical SMILES OCC(O)C(O)C(O)C(O)CO
KEGG Compound ID C01697 Link Image
BioCyc ID 15-DIDEOXY-15-IMINO-D-GALACTITOL Link Image
BiGG ID 38183 Link Image
Wikipedia Link Galactitol Link Image
METLIN ID 5148 Link Image
PubChem Compound 11850 Link Image
PubChem Substance 10355735 Link Image
ChEBI ID 16813 Link Image
CAS Registry Number 608-66-2
InChI Identifier InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
Synthesis Reference Muniruzzaman, Syed; Itoh, Hiromichi; Yoshino, Akira; Katayama, Takeshi; Izumori, Ken. Biotransformation of lactose to galactitol. Journal of Fermentation and Bioengineering (1994), 77(1), 32-5.
Melting Point (Experimental) 189.5 oC
Experimental Water Solubility 31 mg/mL at 15 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 31.0 mg/mL at 15 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] Source: PhysProp
Predicted Water Solubility 229.0 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge 0
State Solid
Experimental LogP/Hydrophobicity -3.10 [HANSCH,C ET AL. (1995)] Source: PhysProp
Predicted LogP/Hydrophobicity -2.68 [Predicted by ALOGPS]; -3.9 [Predicted by PubChem via XLOGP] Calculated using ALOGPS
Material Safety Data Sheet (MSDS)
MOL File Show
SDF File Show
PDB File Show
2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Download Spectrum
Download FID (Varian)
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Experimental 13C NMR Spectrum Download Spectrum
Download FID (Bruker)
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Experimental 13C HSQC Spectrum Download Spectrum
Download FID (Bruker)
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Predicted 1H NMR Spectrum Show Image
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Predicted 13C NMR Spectrum Show Image
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Mass Spectrum
Low Energy
Download File
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Medium Energy
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High Energy
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Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location
  • Cytoplasm (Predicted from LogP)
Biofluid Location Not Available
Tissue Location
Tissue References
Brain
Erythrocyte
Eye Lens
Lens
Concentrations (Normal) Not Available
Concentrations (Abnormal) Not Available
Pathway Names
  • Galactose Metabolism
HMDB Pathways
Name Galactose Metabolism
Image Show Link Image
KEGG Pathways
Name Galactose Metabolism
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SimCell Pathways
Name Galactose Metabolism
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Graph
SBML
General References
  1. Wikipedia Link Image