alpha-L-Rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-L-fucose (CHEM033064)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:54:23 UTC
Update Date2016-11-09 01:20:50 UTC
Accession NumberCHEM033064
Identification
Common Namealpha-L-Rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-L-fucose
ClassSmall Molecule
DescriptionIsolated from the partial acid hydrolysate of mucilage from the edible water plant junsai (Brasenia schreberi). alpha-L-Rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-L-fucose is found in green vegetables.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
a-L-Rhamnopyranosyl-(1->3)-a-D-galactopyranosyl-(1->3)-L-fucoseGenerator
Α-L-rhamnopyranosyl-(1->3)-α-D-galactopyranosyl-(1->3)-L-fucoseGenerator
6-Deoxy-a-L-mannopyranosyl-(1->3)-a-D-galactopyranosyl-(1->3)-6-deoxy-L-galactose, 9ciHMDB
Chemical FormulaC18H32O14
Average Molecular Mass472.438 g/mol
Monoisotopic Mass472.179 g/mol
CAS Registry Number71144-75-7
IUPAC Name2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(2,3,5-trihydroxy-6-methyloxan-4-yl)oxy]oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol
Traditional Name2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(2,3,5-trihydroxy-6-methyloxan-4-yl)oxy]oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol
SMILESCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(C)OC(O)C3O)C2O)C(O)C(O)C1O
InChI IdentifierInChI=1S/C18H32O14/c1-4-7(20)10(23)11(24)17(29-4)32-15-9(22)6(3-19)30-18(13(15)26)31-14-8(21)5(2)28-16(27)12(14)25/h4-27H,3H2,1-2H3
InChI KeyJUZCTRWLASLKLG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • 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 Solubility296 g/LALOGPS
logP-2.1ALOGPS
logP-4.4ChemAxon
logS-0.2ALOGPS
pKa (Strongest Acidic)11.22ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area228.22 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity97.66 m³·mol⁻¹ChemAxon
Polarizability45.09 ųChemAxon
Number of Rings3ChemAxon
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 (Non-derivatized) - 70eV, Positivesplash10-0q2a-5354900000-541d463a259f0d4acb33Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00di-3300019000-98af89aab41c4b2224f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0509800000-1d5bd74ba37b6f377251Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-0907100000-fd306dec6cc98ac6cad1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1911000000-7b4d8c85d46bbe5cd75aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-1236900000-455cd45cdfc4d7a5dc08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-2927300000-207be9aee4c949e62fd2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-3911000000-db2be1293fb9244f1dd8Spectrum
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 IDHMDB0039741
FooDB IDFDB019385
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 ID131752716
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available