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Bovine Metabolome Database



Showing metabocard for 1-Deoxy-D-xylulose (BMDB01292)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2005-11-16 15:48:42
Update Date 2009-05-05 20:58:42
Accession Number BMDB01292
Common Name 1-Deoxy-D-xylulose
Description 1-Deoxy-D-xylulose is a product of the splitting up of Pyridoxine (an intermediate in Vitamin B6 metabolism) into two components (the other one being 4-Hydroxy-L-threonine). (KEGG)
Synonyms
  1. 1-deoxy-xylulose
Chemical IUPAC Name (3S,4R)-2-methyloxolane-2,3,4-triol
Chemical Formula C5H10O4
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Carbohydrates and Carbohydrate conjugates
Class
  • Carbohydrates
Sub Class
  • Monosaccharides
Family
  • Mammalian_Metabolite
Species
  • primary alcohol; secondary alcohol; 1,2-diol; dialkyl ether; heterocyclic compound
Biofunction
Application
Source
  • Endogenous
Average Molecular Weight 134.130
Monoisotopic Molecular Weight 134.057907
Isomeric SMILES OC[C@@H]1OC[C@@H](O)[C@@H]1O
Canonical SMILES OCC1OCC(O)C1O
KEGG Compound ID C06257 Link Image
BioCyc ID CPD-1093 Link Image
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID 6138 Link Image
PubChem Compound 440965 Link Image
PubChem Substance 8496 Link Image
ChEBI ID Not Available
CAS Registry Number Not Available
InChI Identifier InChI=1/C5H10O4/c6-1-4-5(8)3(7)2-9-4/h3-8H,1-2H2/t3-,4+,5+/m1/s1
Synthesis Reference Backstrom, Allyson D.; Austin, R.; McMordie Austin S.; Begley, Tadhg P. A new synthesis of 1-deoxy-D-threo-2-pentulose, a biosynthetic precursor to the thiazole moiety of thiamin. Journal of Carbohydrate Chemistry (1995), 14(1), 171-5.
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 1.05e+03 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge 0
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity -1.98 [Predicted by ALOGPS]; -1 [Predicted by PubChem via XLOGP] Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
MOL File Show
SDF File Show
PDB File Show
2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Show Image
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Predicted 13C NMR Spectrum Show Image
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Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location
  • Cytoplasm
Biofluid Location Not Available
Tissue Location Not Available
Concentrations (Normal) Not Available
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References Not Available