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Showing Compound 1-Deoxy-D-xylulose (FDB022537)

Record Information
Version1.0
Creation date2011-09-21 00:15:32 UTC
Update date2017-04-03 04:53:11 UTC
Primary IDFDB022537
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Deoxy-D-xylulose
Description1-Deoxy-D-xylulose belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. 1-Deoxy-D-xylulose exists in all living organisms, ranging from bacteria to humans. 1-Deoxy-D-xylulose has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 1-deoxy-D-xylulose a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Deoxy-D-xylulose.
CAS Number60299-43-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-Deoxy-xyluloseHMDB
1-deoxy-xylulosehmdb
Predicted Properties
PropertyValueSource
Water Solubility1050 g/LALOGPS
logP-2ALOGPS
logP-1.9ChemAxon
logS0.89ALOGPS
pKa (Strongest Acidic)12.88ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.93 m³·mol⁻¹ChemAxon
Polarizability12.64 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H10O4
IUPAC name(2S,3S,4R)-2-(hydroxymethyl)oxolane-3,4-diol
InChI IdentifierInChI=1S/C5H10O4/c6-1-4-5(8)3(7)2-9-4/h3-8H,1-2H2/t3-,4+,5+/m1/s1
InChI KeyKZVAAIRBJJYZOW-WISUUJSJSA-N
Isomeric SMILESOC[C@@H]1OC[C@@H](O)[C@@H]1O
Average Molecular Weight134.1305
Monoisotopic Molecular Weight134.057908808
Classification
Description Belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPentoses
Alternative Parents
Substituents
  • Pentose monosaccharide
  • Tetrahydrofuran
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Deoxy-D-xylulose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9200000000-bc8cd8af91e7c9a197a1Spectrum
Predicted GC-MS1-Deoxy-D-xylulose, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uds-4291000000-59ca220656793d44d9b7Spectrum
Predicted GC-MS1-Deoxy-D-xylulose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-7090a6712cf92fc92b472015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-3900000000-1e02762bd5d3754a4e362015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-9000000000-88975f87661b595c76bd2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-e0e5e2d68edb8bbc84f02015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-2900000000-ff5858ced75ca8f420e22015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-f94dc6ccbc9cbdbfeed62015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f89-4900000000-8a6afa76074a3daf91962021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9200000000-149f3dceb4c97219beb62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-3ec198bd54c97fa0e89c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ap1-9400000000-9a51cae153c12e261a4d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-9000000000-1ce0654ed02bead3e7492021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9000000000-78c20bbe447917d1f4b62021-09-25View Spectrum
NMRNot Available
ChemSpider ID17216098
ChEMBL IDNot Available
KEGG Compound IDC06257
Pubchem Compound ID12444984
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01292
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference