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Showing Compound 1-Deoxy-D-xylulose 5-phosphate (FDB022494)

Record Information
Version1.0
Creation date2011-09-21 00:14:53 UTC
Update date2020-09-17 15:41:51 UTC
Primary IDFDB022494
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Deoxy-D-xylulose 5-phosphate
Description1-Deoxy-D-xylulose 5-phosphate, also known as D-1-deoxyxylulose-5-p or DOXP, belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. 1-Deoxy-D-xylulose 5-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Deoxy-D-xylulose 5-phosphate exists in all living species, ranging from bacteria to humans. Outside of the human body, 1-Deoxy-D-xylulose 5-phosphate has been detected, but not quantified in, several different foods, such as alaska wild rhubarbs, lambsquarters, abalones, pistachio, and radish. This could make 1-deoxy-D-xylulose 5-phosphate a potential biomarker for the consumption of these foods. The 5-phospho derivative of 1-deoxy-D-xylulose.
CAS Number190079-18-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-Deoxy-D-xylulose 5-phosphoric acidGenerator
1-Deoxy-D-threo-pentulose 5-phosphateHMDB
D-1-Deoxyxylulose-5-PHMDB
Deoxyxylulose-5-phosphateHMDB
DOXPHMDB
DXPHMDB
1-Deoxylulose 5-phosphateMeSH, HMDB
1-Deoxy-D-threo-pentulose 5-ateHMDB
1-deoxy-D-threo-pentulose 5-phosphatehmdb
1-Deoxy-D-xylulose 5-ateChEBI
1-Deoxy-D-xylulose 5-ic acidGenerator
1-Deoxy-D-xylulose 5-phosphatehmdb
1-Deoxy-D-xylulose 5-phosphic acidhmdb
D-1-deoxyxylulose-5-Phmdb
Deoxyxylulose-5-ateHMDB
deoxyxylulose-5-phosphatehmdb
Predicted Properties
PropertyValueSource
Water Solubility27.6 g/LALOGPS
logP-1.9ALOGPS
logP-1.9ChemAxon
logS-0.89ALOGPS
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.77 m³·mol⁻¹ChemAxon
Polarizability17.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H11O7P
IUPAC name{[(2R,3S)-2,3-dihydroxy-4-oxopentyl]oxy}phosphonic acid
InChI IdentifierInChI=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 KeyAJPADPZSRRUGHI-RFZPGFLSSA-N
Isomeric SMILESCC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O
Average Molecular Weight214.1104
Monoisotopic Molecular Weight214.024239218
Classification
Description Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPentose phosphates
Alternative Parents
Substituents
  • Pentose-5-phosphate
  • Monosaccharide phosphate
  • Monoalkyl phosphate
  • Acyloin
  • Beta-hydroxy ketone
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Alpha-hydroxy ketone
  • Ketone
  • 1,2-diol
  • Secondary alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

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 5-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0007-9500000000-8bdb536a3dd0ef5e39ffSpectrum
Predicted GC-MS1-Deoxy-D-xylulose 5-phosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dj-7591000000-ee5996fd8cd465a4edc0Spectrum
Predicted GC-MS1-Deoxy-D-xylulose 5-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - QTOF 3V, negativesplash10-01ot-9270000000-b40ebd2ce0f33b3f693e2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 4V, negativesplash10-01ot-9260000000-313f108a7d35cb99b1622020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 5V, negativesplash10-01ot-9240000000-f72fd1d5f497f6d989ef2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 7V, negativesplash10-0002-9210000000-d382f418d8862323dc752020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 10V, negativesplash10-0002-9200000000-a6b735cea549110efe422020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 15V, negativesplash10-002b-9100000000-9742f6b19565894a0d8b2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 17V, negativesplash10-002b-9100000000-bd325d267b7e6b71673e2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 20V, negativesplash10-004j-9000000000-f1c6ab4253b6848315922020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 23V, negativesplash10-004i-9000000000-a6e482b3b78021124eba2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 25V, negativesplash10-004i-9000000000-4334bb5f5a870626df312020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 27V, negativesplash10-004i-9000000000-98754795005ce7805b4e2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 30V, negativesplash10-004i-9000000000-b0d36103ede8b31d79432020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 33V, negativesplash10-004i-9000000000-f0ffb61356bcf5c5199c2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 35V, negativesplash10-004i-9000000000-ff08b6632b019189148b2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 40V, negativesplash10-004i-9000000000-be768ed2b60441a509e02020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 45V, negativesplash10-004i-9000000000-7ad3b32caec174e842b12020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 4V, negativesplash10-03fr-1090600000-cf9d96109f22ac8ed3802020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 5V, negativesplash10-03di-1090400000-aaf200bf4025563ede892020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 7V, negativesplash10-03di-1090100000-a3ccf75dc5cacdd462a82020-07-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-2940000000-5e70f58c1f6619c745962015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-7900000000-67299c05b993067eaee52015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9200000000-303ff032b1dd45390bac2015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9320000000-41ec442dafa3cc090e2d2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9100000000-5d0fcbc94e864a9d20062015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-2ee0f7b4883b35fcb5522015-09-15View Spectrum
NMRNot Available
ChemSpider ID391473
ChEMBL IDNot Available
KEGG Compound IDC11437
Pubchem Compound ID443201
Pubchem Substance IDNot Available
ChEBI ID16493
Phenol-Explorer IDNot Available
DrugBank IDDB02496
HMDB IDHMDB01213
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDDXP
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia ID1-Deoxy-D-xylulose 5-phosphate
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