Record Information
Creation date2015-05-07 18:53:11 UTC
Update date2019-11-26 03:21:40 UTC
Primary IDFDB030244
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-deoxy-L-glycero-tetrulose 4-phosphate
Description1-deoxy-l-glycero-tetrulose 4-phosphate, also known as 3,4-dihydroxy-2-butanone 4-phosphate or 2-hydroxy-3-oxobutyl phosphate, is a member of the class of compounds known as monoalkyl phosphates. Monoalkyl phosphates are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. 1-deoxy-l-glycero-tetrulose 4-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). 1-deoxy-l-glycero-tetrulose 4-phosphate can be found in a number of food items such as chinese chives, carob, fruits, and cherimoya, which makes 1-deoxy-l-glycero-tetrulose 4-phosphate a potential biomarker for the consumption of these food products. 1-deoxy-l-glycero-tetrulose 4-phosphate exists in E.coli (prokaryote) and yeast (eukaryote).
CAS NumberNot Available
3,4-Dihydroxy-2-butanone 4-phosphateChEBI
2-Hydroxy-3-oxobutyl phosphateKegg
3,4-Dihydroxy-2-butanone 4-phosphoric acidGenerator
2-Hydroxy-3-oxobutyl phosphoric acidGenerator
1-Deoxy-L-glycero-tetrulose 4-phosphoric acidGenerator
1-Deoxy-L-glycero-tetrulose 4-phosphateChEBI
L-3,4-Dihydroxybutan-2-one 4-phosphoric acidGenerator
Predicted Properties
Water Solubility24.9 g/LALOGPS
pKa (Strongest Acidic)1.39ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.81 m³·mol⁻¹ChemAxon
Polarizability14.38 ųChemAxon
Number of Rings0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H9O6P
IUPAC name(2-hydroxy-3-oxobutoxy)phosphonic acid
InChI IdentifierInChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)
Isomeric SMILESCC(=O)C(O)COP(O)(O)=O
Average Molecular Weight184.0844
Monoisotopic Molecular Weight184.013674532
Description belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentMonoalkyl phosphates
Alternative Parents
  • Monoalkyl phosphate
  • Monosaccharide
  • Acyloin
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
Physical stateNot Available
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9400000000-971962d1d681055c1e3cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-3900000000-a3d7948fc05904e06862JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014s-9500000000-31ec6e7cea40d06a6892JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-9000000000-beb8708b4dc7d349cdeaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-003r-5900000000-9e4612499bf4e2f07fc5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9100000000-425643565aa835d01981JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-0ef89293cd43e0a1a071JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
MSDSNot Available
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference