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Record Information
Version1.0
Creation Date2016-05-27 02:03:43 UTC
Update Date2016-11-09 01:22:41 UTC
Accession NumberCHEM042464
Identification
Common Nameβ-D-fructose 2,6-bisphosphate
ClassSmall Molecule
Descriptionβ-d-fructose 2,6-bisphosphate is soluble (in water) and an extremely strong acidic compound (based on its pKa). β-d-fructose 2,6-bisphosphate can be found in a number of food items such as chinese mustard, mexican oregano, chickpea, and saskatoon berry, which makes β-d-fructose 2,6-bisphosphate a potential biomarker for the consumption of these food products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Β-D-fructose 2,6-bisphosphoric acidGenerator
Chemical FormulaC6H10O12P2
Average Molecular Mass336.084 g/mol
Monoisotopic Mass335.967 g/mol
CAS Registry NumberNot Available
IUPAC Name3,4-dihydroxy-2-(hydroxymethyl)-5-[(phosphonatooxy)methyl]oxolan-2-yl phosphate
Traditional Name3,4-dihydroxy-2-(hydroxymethyl)-5-[(phosphonatooxy)methyl]oxolan-2-yl phosphate
SMILESOCC1(OP([O-])([O-])=O)OC(COP([O-])([O-])=O)C(O)C1O
InChI IdentifierInChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4
InChI KeyYXWOAJXNVLXPMU-UHFFFAOYSA-J
Chemical Taxonomy
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
  • Pentose phosphate
  • C-glycosyl compound
  • Glycosyl compound
  • Monosaccharide phosphate
  • Alkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Alcohol
  • Organic oxide
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility88.3 g/LALOGPS
logP-1.3ALOGPS
logP-3ChemAxon
logS-0.67ALOGPS
pKa (Strongest Acidic)0.68ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area214.76 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity53.62 m³·mol⁻¹ChemAxon
Polarizability24.14 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDFDB031287
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkFructose 2,6-bisphosphate
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID73743762
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available