Sucrose 6-phosphate (CHEM023868)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:20:25 UTC
Update Date2016-11-09 01:17:47 UTC
Accession NumberCHEM023868
Identification
Common NameSucrose 6-phosphate
ClassSmall Molecule
DescriptionA disaccharide phosphate that is sucrose carrying a single monophosphate substituent at position 6 on the glucose ring.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-O-PhosphonosucroseChEBI
6-PhosphosucroseChEBI
alpha-D-Glucopyranosyl-(12)-beta-D-fructofuranoside 6-phosphateChEBI
beta-D-Fructofuranosyl-(12)-alpha-D-glucopyranoside 6-phosphateChEBI
beta-D-Fructofuranosyl-6-O-phosphono-alpha-D-glucopyranosideChEBI
Sucrose 6-phosphateChEBI
a-D-Glucopyranosyl-(12)-b-D-fructofuranoside 6-phosphateGenerator
a-D-Glucopyranosyl-(12)-b-D-fructofuranoside 6-phosphoric acidGenerator
alpha-D-Glucopyranosyl-(12)-beta-D-fructofuranoside 6-phosphoric acidGenerator
Α-D-glucopyranosyl-(12)-β-D-fructofuranoside 6-phosphateGenerator
Α-D-glucopyranosyl-(12)-β-D-fructofuranoside 6-phosphoric acidGenerator
b-D-Fructofuranosyl-(12)-a-D-glucopyranoside 6-phosphateGenerator
b-D-Fructofuranosyl-(12)-a-D-glucopyranoside 6-phosphoric acidGenerator
beta-D-Fructofuranosyl-(12)-alpha-D-glucopyranoside 6-phosphoric acidGenerator
Β-D-fructofuranosyl-(12)-α-D-glucopyranoside 6-phosphateGenerator
Β-D-fructofuranosyl-(12)-α-D-glucopyranoside 6-phosphoric acidGenerator
b-D-Fructofuranosyl-6-O-phosphono-a-D-glucopyranosideGenerator
Β-D-fructofuranosyl-6-O-phosphono-α-D-glucopyranosideGenerator
Sucrose 6-phosphoric acidGenerator
Sucrose-6-phosphoric acidGenerator
Chemical FormulaC12H23O14P
Average Molecular Mass422.276 g/mol
Monoisotopic Mass422.083 g/mol
CAS Registry Number22372-29-8
IUPAC Name{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}phosphonic acid
Traditional Namesucrose-6-phosphate
SMILESOC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChI IdentifierInChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
InChI KeyWQQSIXKPRAUZJL-UGDNZRGBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentDisaccharide phosphates
Alternative Parents
Substituents
  • Disaccharide phosphate
  • C-glycosyl compound
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Oxane
  • Organic phosphoric acid derivative
  • Tetrahydrofuran
  • Secondary alcohol
  • Polyol
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • 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 Solubility39 g/LALOGPS
logP-2.8ALOGPS
logP-4.7ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.22ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area236.06 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity79.65 m³·mol⁻¹ChemAxon
Polarizability35.66 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0900000000-ce51799a3178a5e28034Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-2960000000-b667587f0dbba369b3a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-9700000000-d623b479a3853564fd74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-3910100000-9accf7dcee67c65fd6cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ta-5900000000-77702e31f82d1dcc3254Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-d232fe0f2095cd4537c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-022a-0903500000-e937b6cc41dd7df6c606Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01pk-3900000000-fd714559fa52e8c17d71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9311000000-cd1c884e237090a4044dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-9100100000-e37e29d6ffb40395eae0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9111000000-aa976de33ad26c1a381bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-d058ea1da9c400aa3f07Spectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
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 IDHMDB0301916
FooDB IDFDB001612
Phenol Explorer IDNot Available
KNApSAcK IDC00007452
BiGG IDNot Available
BioCyc IDCPD-15716
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID559141
ChEBI ID131603
PubChem Compound IDNot Available
Kegg Compound IDC16688
YMDB IDYMDB16265
ECMDB IDECMDB20196
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=25577257
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=26826371