Galactosyl 4-hydroxyproline

Common Name

Galactosyl 4-hydroxyproline Description

Galactosyl 4-hydroxyproline is found in cereals and cereal products. Galactosyl 4-hydroxyproline is isolated from hydrolysed wheat endospermGalactosyl 4-hydroxyproline belongs to the family of O-glycosyl Compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (Reference: [1] IUPAC. Compendium of Chemical Terminology, 2nd ed. (the “Gold Book”). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. doi:10.1351/goldbook. (PAC, 1995, 67, 1307 (White Book, p. 85)). Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29353 (Galactosyl 4-hydroxyproline)

Synonyms

Not Available Chemical Formlia

C11H19NO8 Average Molecliar Weight

293.2705 Monoisotopic Molecliar Weight

293.111066589 IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxypyrrolidine-2-carboxylate Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxypyrrolidine-2-carboxylate CAS Registry Number

79284-73-4 SMILES

OCC1OC(OC(=O)C2CC(O)CN2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C11H19NO8/c13-3-6-7(15)8(16)9(17)11(19-6)20-10(18)5-1-4(14)2-12-5/h4-9,11-17H,1-3H2

InChI Key

GUEWQMQDXXTGGY-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as alpha-amino acyl ester of carbohydrates. These are compounds containing an amino acid esterified with a carbohydrate. Kingdom

Chemical entities Super Class

Organic compounds Class

Organic acids and derivatives Sub Class

Carboxylic acids and derivatives Direct Parent

Alpha-amino acyl ester of carbohydrates Alternative Parents

  • Fatty acyl glycosides of mono- and disaccharides
  • Proline and derivatives
  • Hexoses
  • Pyrrolidine carboxylic acids
  • Oxanes
  • 1,2-aminoalcohols
  • Carboxylic acid esters
  • Secondary alcohols
  • Monocarboxylic acids and derivatives
  • Azacyclic compounds
  • Dialkylamines
  • Acetals
  • Oxacyclic compounds
  • Polyols
  • Organic oxides
  • Hydrocarbon derivatives
  • Primary alcohols
  • Carbonyl compounds
  • Organopnictogen compounds
  • Substituents

  • Alpha-amino acyl ester of carbohydrate
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Proline or derivatives
  • Hexose monosaccharide
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Monosaccharide
  • Oxane
  • Fatty acyl
  • Pyrrolidine
  • Carboxylic acid ester
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Secondary amine
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Acetal
  • Azacycle
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Alcohol
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Amine
  • Primary alcohol
  • Organic oxide
  • Aliphatic heteromonocyclic compound
  • Molecliar Framework

    Aliphatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

    Not Available Application

  • Nutrient
  • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility237.0 mg/mLALOGPS logP-2.3ALOGPS logP-3.5ChemAxon logS-0.09ALOGPS pKa (Strongest Acidic)12.2ChemAxon pKa (Strongest Basic)6.77ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count8ChemAxon Hydrogen Donor Count6ChemAxon Polar Surface Area148.71 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity61.81 m3·mol-1ChemAxon Polarizability27.95 Å3ChemAxon Number of Rings2ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar
  • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000418 KNApSAcK ID

    Not Available Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29353 Metagene Link

    HMDB29353 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: GSK6853

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 8401931

    Galactosyl 4-hydroxyproline

    Common Name

    Galactosyl 4-hydroxyproline Description

    Galactosyl 4-hydroxyproline is found in cereals and cereal products. Galactosyl 4-hydroxyproline is isolated from hydrolysed wheat endospermGalactosyl 4-hydroxyproline belongs to the family of O-glycosyl Compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (Reference: [1] IUPAC. Compendium of Chemical Terminology, 2nd ed. (the “Gold Book”). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. doi:10.1351/goldbook. (PAC, 1995, 67, 1307 (White Book, p. 85)). Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29353 (Galactosyl 4-hydroxyproline)

    Synonyms

    Not Available Chemical Formlia

    C11H19NO8 Average Molecliar Weight

    293.2705 Monoisotopic Molecliar Weight

    293.111066589 IUPAC Name

    3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxypyrrolidine-2-carboxylate Traditional Name

    3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxypyrrolidine-2-carboxylate CAS Registry Number

    79284-73-4 SMILES

    OCC1OC(OC(=O)C2CC(O)CN2)C(O)C(O)C1O

    InChI Identifier

    InChI=1S/C11H19NO8/c13-3-6-7(15)8(16)9(17)11(19-6)20-10(18)5-1-4(14)2-12-5/h4-9,11-17H,1-3H2

    InChI Key

    GUEWQMQDXXTGGY-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as alpha-amino acyl ester of carbohydrates. These are compounds containing an amino acid esterified with a carbohydrate. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Organic acids and derivatives Sub Class

    Carboxylic acids and derivatives Direct Parent

    Alpha-amino acyl ester of carbohydrates Alternative Parents

  • Fatty acyl glycosides of mono- and disaccharides
  • Proline and derivatives
  • Hexoses
  • Pyrrolidine carboxylic acids
  • Oxanes
  • 1,2-aminoalcohols
  • Carboxylic acid esters
  • Secondary alcohols
  • Monocarboxylic acids and derivatives
  • Azacyclic compounds
  • Dialkylamines
  • Acetals
  • Oxacyclic compounds
  • Polyols
  • Organic oxides
  • Hydrocarbon derivatives
  • Primary alcohols
  • Carbonyl compounds
  • Organopnictogen compounds
  • Substituents

  • Alpha-amino acyl ester of carbohydrate
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Proline or derivatives
  • Hexose monosaccharide
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Monosaccharide
  • Oxane
  • Fatty acyl
  • Pyrrolidine
  • Carboxylic acid ester
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Secondary amine
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Acetal
  • Azacycle
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Alcohol
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Amine
  • Primary alcohol
  • Organic oxide
  • Aliphatic heteromonocyclic compound
  • Molecliar Framework

    Aliphatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

    Not Available Application

  • Nutrient
  • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility237.0 mg/mLALOGPS logP-2.3ALOGPS logP-3.5ChemAxon logS-0.09ALOGPS pKa (Strongest Acidic)12.2ChemAxon pKa (Strongest Basic)6.77ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count8ChemAxon Hydrogen Donor Count6ChemAxon Polar Surface Area148.71 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity61.81 m3·mol-1ChemAxon Polarizability27.95 Å3ChemAxon Number of Rings2ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar
  • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000418 KNApSAcK ID

    Not Available Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29353 Metagene Link

    HMDB29353 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: GSK6853

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 8401931