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Human Metabolome Database Version 3.5

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Showing metabocard for 1-Deoxy-D-xylulose 5-phosphate (HMDB01213)

Record Information
Version 3.5
Creation Date 2005-11-16 08:48:42 -0700
Update Date 2013-02-08 17:10:07 -0700
HMDB ID HMDB01213
Secondary Accession Numbers None
Metabolite Identification
Common Name 1-Deoxy-D-xylulose 5-phosphate
Description 1-Deoxy-D-xylulose 5-phosphate is a substrate for 2,4-dienoyl-CoA reductase (mitochondrial).
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 1-Deoxy-D-threo-pentulose 5-phosphate
  2. 1-Deoxy-D-xylulose 5-phosphate
  3. D-1-Deoxyxylulose-5-P
  4. Deoxyxylulose-5-phosphate
  5. DOXP
  6. DXP
Chemical Formula C5H11O7P
Average Molecular Weight 214.1104
Monoisotopic Molecular Weight 214.024239218
IUPAC Name {[(2R,3S)-2,3-dihydroxy-4-oxopentyl]oxy}phosphonic acid
Traditional IUPAC Name [(2R,3S)-2,3-dihydroxy-4-oxopentyl]oxyphosphonic acid
CAS Registry Number 190079-18-6
SMILES CC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O
InChI Identifier InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1
InChI Key AJPADPZSRRUGHI-RFZPGFLSSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Organophosphorus Compounds
Class Organic Phosphoric Acids and Derivatives
Sub Class Organophosphate Esters
Other Descriptors
  • Acyloins
  • Beta Ketoaldehydes
  • xylulose phosphate(ChEBI)
Substituents
  • 1,2 Diol
  • Alpha Ketoaldehyde
  • Ketone
  • Organic Hypophosphite
  • Organic Phosphite
  • Secondary Alcohol
Direct Parent Organophosphate Esters
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
  • Microbial
Biofunction Not Available
Application Not Available
Cellular locations
  • Cytoplasm
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 27.6 g/L ALOGPS
LogP -1.93 ALOGPS
LogP -1.9 ChemAxon
LogS -0.89 ALOGPS
pKa (strongest acidic) 1.48 ChemAxon
pKa (strongest basic) -3.6 ChemAxon
Hydrogen Acceptor Count 6 ChemAxon
Hydrogen Donor Count 4 ChemAxon
Polar Surface Area 124.29 A2 ChemAxon
Rotatable Bond Count 5 ChemAxon
Refractivity 40.77 ChemAxon
Polarizability 17.5 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -2 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
DrugBank Metabolite ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB022494
KNApSAcK ID Not Available
Chemspider ID 391473 Link_out
KEGG Compound ID C11437 Link_out
BioCyc ID DEOXYXYLULOSE-5P Link_out
BiGG ID Not Available
Wikipedia Link 1-Deoxy-D-xylulose 5-phosphate Link_out
NuGOwiki Link HMDB01213 Link_out
Metagene Link HMDB01213 Link_out
METLIN ID 6085 Link_out
PubChem Compound 443201 Link_out
PDB ID DXP Link_out
ChEBI ID 16493 Link_out
References
Synthesis Reference Blagg, Brian S. J.; Poulter, C. Dale. Synthesis of 1-Deoxy-D-xylulose and 1-Deoxy-D-xylulose-5-phosphate. Journal of Organic Chemistry (1999), 64(5), 1508-1511.
Material Safety Data Sheet (MSDS) Not Available
General References Not Available