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2-Pyrrolidineacetic acid

July 21, 2017
Common Name

2-Pyrrolidineacetic acid Description

2-Pyrrolidineacetic acid is found in tea. 2-Pyrrolidineacetic acid occurs in Tussilago farfara (coltsfoot) 2-Pyrrolidineacetic acid belongs to the family of Beta Amino Acids and Derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29444 (2-Pyrrolidineacetic acid)

Synonyms

Value Source (+/-)-homoprolineHMDB b-Homoproline?HMDB beta-HomoprolineHMDB HomoprolineHMDB Pyrrolidine-2-acetic acidHMDB homo-beta-ProlineMeSH

Chemical Formlia

C6H11NO2 Average Molecliar Weight

129.157 Monoisotopic Molecliar Weight

129.078978601 IUPAC Name

2-(pyrrolidin-2-yl)acetic acid Traditional Name

pyrrolidin-2-ylacetic acid CAS Registry Number

Not Available SMILES

OC(=O)CC1CCCN1

InChI Identifier

InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)

InChI Key

ADSALMJPJUKESW-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as pyrrolidines. These are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Kingdom

Chemical entities Super Class

Organic compounds Class

Organoheterocyclic compounds Sub Class

Pyrrolidines Direct Parent

Pyrrolidines Alternative Parents

  • Amino acids
  • Monocarboxylic acids and derivatives
  • Dialkylamines
  • Carboxylic acids
  • Azacyclic compounds
  • Organopnictogen compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Pyrrolidine
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Secondary amine
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • 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 Solubility120.0 mg/mLALOGPS logP-2.4ALOGPS logP-2.5ChemAxon logS-0.03ALOGPS pKa (Strongest Acidic)3.84ChemAxon pKa (Strongest Basic)11.26ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area49.33 Å2ChemAxon Rotatable Bond Count2ChemAxon Refractivity32.69 m3·mol-1ChemAxon Polarizability13.48 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

    FDB000554 KNApSAcK ID

    Not Available Chemspider ID

    110335 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29444 Metagene Link

    HMDB29444 METLIN ID

    Not Available PubChem Compound

    123784 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: BTTAA

    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: 20672825

    Last updated on
    Posted inUncategorized

    2-Pyrrolidineacetic acid

    July 21, 2017
    Common Name

    2-Pyrrolidineacetic acid Description

    2-Pyrrolidineacetic acid is found in tea. 2-Pyrrolidineacetic acid occurs in Tussilago farfara (coltsfoot) 2-Pyrrolidineacetic acid belongs to the family of Beta Amino Acids and Derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Structure

    MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

    Structure for HMDB29444 (2-Pyrrolidineacetic acid)

    Synonyms

    Value Source (+/-)-homoprolineHMDB b-Homoproline?HMDB beta-HomoprolineHMDB HomoprolineHMDB Pyrrolidine-2-acetic acidHMDB homo-beta-ProlineMeSH

    Chemical Formlia

    C6H11NO2 Average Molecliar Weight

    129.157 Monoisotopic Molecliar Weight

    129.078978601 IUPAC Name

    2-(pyrrolidin-2-yl)acetic acid Traditional Name

    pyrrolidin-2-ylacetic acid CAS Registry Number

    Not Available SMILES

    OC(=O)CC1CCCN1

    InChI Identifier

    InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)

    InChI Key

    ADSALMJPJUKESW-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as pyrrolidines. These are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Organoheterocyclic compounds Sub Class

    Pyrrolidines Direct Parent

    Pyrrolidines Alternative Parents

  • Amino acids
  • Monocarboxylic acids and derivatives
  • Dialkylamines
  • Carboxylic acids
  • Azacyclic compounds
  • Organopnictogen compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Pyrrolidine
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Secondary amine
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • 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 Solubility120.0 mg/mLALOGPS logP-2.4ALOGPS logP-2.5ChemAxon logS-0.03ALOGPS pKa (Strongest Acidic)3.84ChemAxon pKa (Strongest Basic)11.26ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area49.33 Å2ChemAxon Rotatable Bond Count2ChemAxon Refractivity32.69 m3·mol-1ChemAxon Polarizability13.48 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

    FDB000554 KNApSAcK ID

    Not Available Chemspider ID

    110335 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29444 Metagene Link

    HMDB29444 METLIN ID

    Not Available PubChem Compound

    123784 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: BTTAA

    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: 20672825

    Last updated on