Record Information
Version1.0
Creation date2010-04-08 22:14:59 UTC
Update date2018-05-29 01:46:21 UTC
Primary IDFDB020390
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside
Description(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside 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 (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number67151-73-9
Structure
Thumb
Synonyms
SynonymSource
(1XI,2xi)-1-(4-hydroxyphenyl)-1,2,3-propanetriol 3-O-b-D-glucopyranosideGenerator
(1XI,2xi)-1-(4-hydroxyphenyl)-1,2,3-propanetriol 3-O-β-D-glucopyranosideGenerator
Predicted Properties
PropertyValueSource
Water Solubility21.5 g/LALOGPS
logP-1.8ALOGPS
logP-2.1ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)9.47ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area160.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity79.19 m³·mol⁻¹ChemAxon
Polarizability34.05 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H22O9
IUPAC name2-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI IdentifierInChI=1S/C15H22O9/c16-5-10-12(20)13(21)14(22)15(24-10)23-6-9(18)11(19)7-1-3-8(17)4-2-7/h1-4,9-22H,5-6H2
InChI KeyPUGXDKPZBZICDX-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O)C(O)C1O
Average Molecular Weight346.3298
Monoisotopic Molecular Weight346.126382302
Classification
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
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 52.02%; H 6.40%; O 41.58%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fr-2913000000-557a67f5f827c371f213JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-014i-2390026000-5a5be2df0e3d66e7ba13JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0509000000-cce52f5f2316a80fc331JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-030a-1902000000-b13bc005727ef7ffdc5aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08i4-6910000000-046c1597cc6849ecb773JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-2908000000-101b8f66bfdb3798066dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01xx-6902000000-6025fabd5caa6b88d4c3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k96-9600000000-29a1715361d3af322d83JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40602
CRC / DFC (Dictionary of Food Compounds) IDMSC74-E:MSC77-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference