2-O-a-L-Fucopyranosyl-D-galactose (CHEM032213)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:13:16 UTC
Update Date2016-11-09 01:19:25 UTC
Accession NumberCHEM032213
Identification
Common Name2-O-a-L-Fucopyranosyl-D-galactose
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-O-(6-Deoxy-alpha-L-galactopyranosyl)-D-galactoseChEBI
alpha-L-Fucosyl-(1,2)-D-galactoseChEBI
2-O-(6-Deoxy-a-L-galactopyranosyl)-D-galactoseGenerator
2-O-(6-Deoxy-α-L-galactopyranosyl)-D-galactoseGenerator
a-L-Fucosyl-(1,2)-D-galactoseGenerator
Α-L-fucosyl-(1,2)-D-galactoseGenerator
2-O-alpha-L-Fucopyranosyl-D-galactoseHMDB
2-O-alpha-L-Fucopyranosyl-delta-galactoseHMDB
2-O-alpha-L-Fucopyranosyl-galactoseHMDB
6-Deoxy-alpha-L-galactosyl-(1->2)-D-galactoseHMDB
alpha-L-Fucosyl-(1->2)-D-galactoseHMDB
Blood group H disaccharideHMDB
a-L-Fucosyl-(1->2)-D-galactoseHMDB
Α-L-fucosyl-(1->2)-D-galactoseHMDB
Chemical FormulaC36H66O30
Average Molecular Mass978.891 g/mol
Monoisotopic Mass978.364 g/mol
CAS Registry Number24656-24-4
IUPAC Name(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal
Traditional Nameblood group H disaccharide
SMILESCC1OC(OC(C=O)C(O)C(O)C(O)CO)C(O)C(O)C1O.CC1OC(OC2C(O)OC(C(O)CO)C2O)C(O)C(O)C1O.CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O
InChI IdentifierInChI=1S/3C12H22O10/c1-3-5(15)6(16)7(17)12(20-3)22-10-8(18)9(4(14)2-13)21-11(10)19;1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19;1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h2*3-19H,2H2,1H3;3-13,15-20H,2H2,1H3
InChI KeyYSMLPFNDZSPSLQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl glycosides
Direct ParentFatty acyl glycosides of mono- and disaccharides
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty alcohol
  • Beta-hydroxy aldehyde
  • Oxane
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Aldehyde
  • Primary alcohol
  • 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 Solubility210 g/LALOGPS
logP-2.2ALOGPS
logP-4.3ChemAxon
logS-0.19ALOGPS
pKa (Strongest Acidic)12.07ChemAxon
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
Polarizability30.41 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9242000000-995188e2177a51a37051Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positivesplash10-00di-2201039000-db63549f2b7a0484dc8bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06ur-1914000000-5020f1f3a89c563a1a2cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ec-9700000000-46045c210f10557619d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fv-9400000000-2a4a3b76127b55e18798Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-090c-5931000000-b0fb5c0c69b8b20a1000Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dr-9710000000-4902171b98da7419db02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-1eaa20eeea2265775531Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0297000000-5f0f25eb8e43d4637d27Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-9300000000-ba0697e0520570569eb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05c5-9300000000-f4cf1f153ad01a1613d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-8339000000-606a991231e9ddbf8f77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-06584807fcc72399ebecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-239fb7a96627abb12873Spectrum
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
1D NMR13C 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 IDHMDB0006590
FooDB IDFDB112188
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID7827796
ChEBI ID22423
PubChem Compound ID9548873
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Kuhn, Richard; Baer, Hans Helmut; Gauhe, Adeline. 2-a-L-Fucopyranosyl-D-galactose and 2-a-L-fucopyranosyl-D-talose: the action of alkali upon oligosaccharides. Ann. (1958), 611:242-9.
2. Kobata A: The third chains of living organisms--a trail of glycobiology that started from the third floor of building 4 in NIH. Arch Biochem Biophys. 2004 Jun 15;426(2):107-21.