Oxypinnatanine

Common Name

Oxypinnatanine Description

Oxypinnatanine is found in root vegetables. Oxypinnatanine is a constituent of Hemerocallis fliva (day lily).Oxypinnatanine belongs to the family of Alpha Amino Acids and Derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)[1]. (Reference: [1] Amino Acid: http://en.wikipedia.org/wiki/Amino_acid). Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29403 (Oxypinnatanine)

Synonyms

Value Source N-[2,5-dihydro-3-(Hydroxymethyl)-2-furanyl]-4-hydroxyglutamine, 9ciHMDB

Chemical Formlia

C10H16N2O6 Average Molecliar Weight

260.2438 Monoisotopic Molecliar Weight

260.100836254 IUPAC Name

2-amino-4-hydroxy-4-[(Z)-[3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-C-hydroxycarbonimidoyl]butanoic acid Traditional Name

2-amino-4-hydroxy-4-[(Z)-[3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-C-hydroxycarbonimidoyl]butanoic acid CAS Registry Number

52329-55-2 SMILES

NC(CC(O)C(O)=NC1OCC=C1CO)C(O)=O

InChI Identifier

InChI=1S/C10H16N2O6/c11-6(10(16)17)3-7(14)8(15)12-9-5(4-13)1-2-18-9/h1,6-7,9,13-14H,2-4,11H2,(H,12,15)(H,16,17)

InChI Key

FKPGGSOHTXQOGP-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Kingdom

Organic compounds Super Class

Organic acids and derivatives Class

Carboxylic acids and derivatives Sub Class

Amino acids, peptides, and analogues Direct Parent

Alpha amino acids Alternative Parents

  • Short-chain hydroxy acids and derivatives
  • Heterocyclic fatty acids
  • Amino fatty acids
  • Dihydrofurans
  • 1,3-aminoalcohols
  • Secondary alcohols
  • Propargyl-type 1,3-dipolar organic compounds
  • Oxacyclic compounds
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Carboximidic acids
  • Primary alcohols
  • Monoalkylamines
  • Hydrocarbon derivatives
  • Carbonyl compounds
  • Substituents

  • Alpha-amino acid
  • Short-chain hydroxy acid
  • Heterocyclic fatty acid
  • Amino fatty acid
  • Fatty acyl
  • Dihydrofuran
  • 1,3-aminoalcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboximidic acid derivative
  • Carboximidic acid
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • 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 Point182 – 185 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility13.2 mg/mLALOGPS logP-3.1ALOGPS logP-4.3ChemAxon logS-1.3ALOGPS pKa (Strongest Acidic)1.82ChemAxon pKa (Strongest Basic)9.16ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count8ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area145.6 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity60.16 m3·mol-1ChemAxon Polarizability24.68 Å3ChemAxon Number of Rings1ChemAxon 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

    FDB000492 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

    HMDB29403 Metagene Link

    HMDB29403 METLIN ID

    Not Available PubChem Compound

    14779021 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Benzenepentacarboxylic Acid

    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: 16954157

    Oxypinnatanine

    Common Name

    Oxypinnatanine Description

    Oxypinnatanine is found in root vegetables. Oxypinnatanine is a constituent of Hemerocallis fliva (day lily).Oxypinnatanine belongs to the family of Alpha Amino Acids and Derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)[1]. (Reference: [1] Amino Acid: http://en.wikipedia.org/wiki/Amino_acid). Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29403 (Oxypinnatanine)

    Synonyms

    Value Source N-[2,5-dihydro-3-(Hydroxymethyl)-2-furanyl]-4-hydroxyglutamine, 9ciHMDB

    Chemical Formlia

    C10H16N2O6 Average Molecliar Weight

    260.2438 Monoisotopic Molecliar Weight

    260.100836254 IUPAC Name

    2-amino-4-hydroxy-4-[(Z)-[3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-C-hydroxycarbonimidoyl]butanoic acid Traditional Name

    2-amino-4-hydroxy-4-[(Z)-[3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-C-hydroxycarbonimidoyl]butanoic acid CAS Registry Number

    52329-55-2 SMILES

    NC(CC(O)C(O)=NC1OCC=C1CO)C(O)=O

    InChI Identifier

    InChI=1S/C10H16N2O6/c11-6(10(16)17)3-7(14)8(15)12-9-5(4-13)1-2-18-9/h1,6-7,9,13-14H,2-4,11H2,(H,12,15)(H,16,17)

    InChI Key

    FKPGGSOHTXQOGP-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Kingdom

    Organic compounds Super Class

    Organic acids and derivatives Class

    Carboxylic acids and derivatives Sub Class

    Amino acids, peptides, and analogues Direct Parent

    Alpha amino acids Alternative Parents

  • Short-chain hydroxy acids and derivatives
  • Heterocyclic fatty acids
  • Amino fatty acids
  • Dihydrofurans
  • 1,3-aminoalcohols
  • Secondary alcohols
  • Propargyl-type 1,3-dipolar organic compounds
  • Oxacyclic compounds
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Carboximidic acids
  • Primary alcohols
  • Monoalkylamines
  • Hydrocarbon derivatives
  • Carbonyl compounds
  • Substituents

  • Alpha-amino acid
  • Short-chain hydroxy acid
  • Heterocyclic fatty acid
  • Amino fatty acid
  • Fatty acyl
  • Dihydrofuran
  • 1,3-aminoalcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboximidic acid derivative
  • Carboximidic acid
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • 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 Point182 – 185 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility13.2 mg/mLALOGPS logP-3.1ALOGPS logP-4.3ChemAxon logS-1.3ALOGPS pKa (Strongest Acidic)1.82ChemAxon pKa (Strongest Basic)9.16ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count8ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area145.6 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity60.16 m3·mol-1ChemAxon Polarizability24.68 Å3ChemAxon Number of Rings1ChemAxon 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

    FDB000492 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

    HMDB29403 Metagene Link

    HMDB29403 METLIN ID

    Not Available PubChem Compound

    14779021 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Benzenepentacarboxylic Acid

    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: 16954157