D-Fructose 1,6-bisphosphate trisodium (CHEM019115)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:50:02 UTC
Update Date2016-11-09 01:15:56 UTC
Accession NumberCHEM019115
Identification
Common NameD-Fructose 1,6-bisphosphate trisodium
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
D-Fructose 1,6-bisphosphoric acid trisodiumGenerator
CPC-111Fosfructose trisodiumChEMBL
Trisodium;[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]methyl phosphoric acidGenerator
Chemical FormulaC6H11Na3O12P2
Average Molecular Mass406.059 g/mol
Monoisotopic Mass405.942 g/mol
CAS Registry Number38099-82-0
IUPAC Nametrisodium [(2R,3S,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate
Traditional Nametrisodium [(2R,3S,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate
SMILES[Na+].[Na+].[Na+].[H][C@]1(O)[C@]([H])(O)[C@@](O)(COP(O)([O-])=O)O[C@]1([H])COP([O-])([O-])=O
InChI IdentifierInChI=1S/C6H14O12P2.3Na/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15;;;/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15);;;/q;3*+1/p-3/t3-,4-,5+,6-;;;/m1.../s1
InChI KeyTZPGTGQRVXSGQM-HTKRKRNRSA-K
Chemical Taxonomy
Description belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexose phosphates
Alternative Parents
Substituents
  • Hexose phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • C-glycosyl compound
  • Glycosyl compound
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Tetrahydrofuran
  • 1,2-diol
  • Hemiacetal
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Organic alkali metal salt
  • Oxacycle
  • Alcohol
  • Organic salt
  • Organic sodium salt
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility65.6 g/LALOGPS
logP-0.97ALOGPS
logP-3ChemAxon
logS-0.79ALOGPS
pKa (Strongest Acidic)0.89ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area211.93 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity54.74 m³·mol⁻¹ChemAxon
Polarizability24.64 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-e17488d984394720eb5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000900000-e17488d984394720eb5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000900000-e17488d984394720eb5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-1c32b6041af5da344034Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-1c32b6041af5da344034Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000900000-1c32b6041af5da344034Spectrum
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 IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID2734398
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available