Showing metabocard for D-Xylulose 1-phosphate (BMDB0006534)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:23:07 UTC
Update Date2020-04-22 15:17:46 UTC
BMDB IDBMDB0006534
Secondary Accession Numbers
  • BMDB06534
Metabolite Identification
Common NameD-Xylulose 1-phosphate
DescriptionD-Xylulose 1-phosphate belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. D-Xylulose 1-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-O-Phosphono-D-erythro-pent-2-uloseChEBI
D-Erythro-pentulose 1-(dihydrogen phosphate)ChEBI
D-Erythro-pentulose 1-(dihydrogen phosphoric acid)Generator
1-(Dihydrogen phosphate) D-threo-pentuloseHMDB
1-Phosphate-D-threo-pentuloseHMDB
D-Ribulose 1-phosphoric acidHMDB
Chemical FormulaC5H11O8P
Average Molecular Weight230.1098
Monoisotopic Molecular Weight230.01915384
IUPAC Name{[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl]oxy}phosphonic acid
Traditional NameD-xylulose 1-phosphate
CAS Registry Number63323-91-1
SMILES
OC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O
InChI Identifier
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)/t3-,5-/m1/s1
InChI KeyNBOCCPQHBPGYCX-NQXXGFSBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharide phosphates
Alternative Parents
Substituents
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • Glycerone phosphate
  • Monoalkyl phosphate
  • Acyloin
  • Beta-hydroxy ketone
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Alpha-hydroxy ketone
  • Ketone
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.8ALOGPS
logP-2.8ChemAxon
logS-0.97ALOGPS
pKa (Strongest Acidic)1.18ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area144.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity42.47 m³·mol⁻¹ChemAxon
Polarizability18.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dr-9400000000-7269865221c503b136ddView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-000j-9625100000-5e5d12647f42178a5aa0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01qa-5690000000-8cf2f78ef9fdb16e0672View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-8910000000-6825d9b6f294fba3b879View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9100000000-8e8fe78d9ccad2c35246View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00p0-9420000000-20abda171450469d8669View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-841178be55a0f2f8de8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-bae3990be0766188ebe6View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006534
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023963
KNApSAcK IDNot Available
Chemspider ID18540499
KEGG Compound IDNot Available
BioCyc IDD-RIBULOSE-1-P
BiGG ID2388820
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14844436
PDB IDNot Available
ChEBI ID71687
References
Synthesis ReferenceGhalambor, Mohammad Ali; Heath, Edward C. Metabolism of L-fucose. II. The enzymic cleavage of 1-fuculose 1-phosphate. Journal of Biological Chemistry (1962), 237 2427-33.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available