Showing metabocard for 3-O-a-L-Fucopyranosyl-D-glucose (BMDB0006701)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:25:00 UTC
Update Date2020-04-22 15:18:17 UTC
BMDB IDBMDB0006701
Secondary Accession Numbers
  • BMDB06701
Metabolite Identification
Common Name3-O-a-L-Fucopyranosyl-D-glucose
Description3-O-a-L-Fucopyranosyl-D-glucose is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC12H22O10
Average Molecular Weight326.298
Monoisotopic Molecular Weight326.121296908
IUPAC Name(3R,4R,5S)-2,4,5,6-tetrahydroxy-3-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal
Traditional Name(3R,4R,5S)-2,4,5,6-tetrahydroxy-3-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)[C@@]([H])(O)[C@@]([H])(O[C@]1([H])O[C@]([H])(C)[C@]([H])(O)[C@]([H])(O)[C@]1([H])O)C([H])(O)C=O
InChI Identifier
InChI=1S/C12H22O10/c1-4-7(17)9(19)10(20)12(21-4)22-11(6(16)3-14)8(18)5(15)2-13/h3-13,15-20H,2H2,1H3/t4-,5+,6?,7+,8-,9+,10+,11+,12+/m1/s1
InChI KeyWFLGVJKIXANXQV-XPMIWICMSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.2ALOGPS
logP-4.3ChemAxon
logS-0.18ALOGPS
pKa (Strongest Acidic)11.97ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area177.14 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity68.22 m³·mol⁻¹ChemAxon
Polarizability30.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08ir-1916000000-4c4cdd3042a1cc8bbc78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6900000000-577ff98eead382b56035View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9700000000-2f2036897a79ec8a0c86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-092i-7793000000-0c264b1278a531fe8b6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-7931000000-2d0ca6472d95db0b6a12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9800000000-333099ac4b8cdbda3784View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceAjisaka, Katsumi; Shirakabe, Mayumi. Regioselective synthesis of a-L-fucosyl-containing disaccharides by use of a-L-fucosidases of various origins. Carbohydrate Research (1992), 224 291-9.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available