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Showing Compound 4-Hydroxyproline galactoside (FDB000419)

Record Information
Version1.0
Creation date2010-04-08 22:04:33 UTC
Update date2019-11-26 02:54:46 UTC
Primary IDFDB000419
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Hydroxyproline galactoside
Description4-Hydroxyproline galactoside 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. 4-Hydroxyproline galactoside is a very strong basic compound (based on its pKa).
CAS Number80185-44-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pyrrolidine-2-carboxylateGenerator
4-Hydroxyproline galactosidemanual
L-trans-4-hydroxy-2-pyrrolidinecarboxylic acid galactosidemanual
L-trans-4-hydroxy-2-pyrrolidinecarboxylic acid O-b-D-galactopyranosidemanual
L-trans-4-hydroxy-2-pyrrolidinecarboxylic acid O-b-D-galactosidemanual
L-trans-4-Hydroxyproline galactosidemanual
Predicted Properties
PropertyValueSource
Water Solubility186 g/LALOGPS
logP-2.8ALOGPS
logP-5.5ChemAxon
logS-0.2ALOGPS
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)10.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area148.71 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.8 m³·mol⁻¹ChemAxon
Polarizability27.65 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H19NO8
IUPAC name4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pyrrolidine-2-carboxylic acid
InChI IdentifierInChI=1S/C11H19NO8/c13-3-6-7(14)8(15)9(16)11(20-6)19-4-1-5(10(17)18)12-2-4/h4-9,11-16H,1-3H2,(H,17,18)
InChI KeyOJEYXWIZDRJBDC-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(OC2CNC(C2)C(O)=O)C(O)C(O)C1O
Average Molecular Weight293.2705
Monoisotopic Molecular Weight293.111066589
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
  • Proline or derivatives
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine carboxylic acid
  • Monosaccharide
  • Oxane
  • Pyrrolidine
  • Amino acid or derivatives
  • Amino acid
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Polyol
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Amine
  • Organopnictogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Alcohol
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 45.05%; H 6.53%; N 4.78%; O 43.64%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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Hydroxyproline galactoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01u1-5590000000-4f32dd37fce10f92cc3bSpectrum
Predicted GC-MS4-Hydroxyproline galactoside, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-3201269000-4a8fb79ac67fd47a427eSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03ec-2960000000-34b0f08af5e1bbbbaae02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-5910000000-1ad45e7f96ba99d6ebcd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03e9-9600000000-440e62fca8a27855968b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01po-2970000000-c80283cca7ceb5bae9492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-5920000000-c5ac104e23220e66e1742016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-9300000000-7b9c72c8d26e418d42eb2016-08-03View Spectrum
NMRNot Available
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 IDHMDB29354
CRC / DFC (Dictionary of Food Compounds) IDKCQ80-R:BBY51-V
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