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Dihydroasparagusic acid

Common Name

Dihydroasparagusic acid Description

Dihydroasparagusic acid is found in asparagus. Dihydroasparagusic acid is isolated from asparagus Asparagus officinalisDihydroasparagusic acid belongs to the family of Carboxylic Acids. These are compounds containing a carboxylic acid group with the formlia -C(=O)OH. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB35716 (Dihydroasparagusic acid)

Synonyms

Value Source 3-mercapto-2-(Mercaptomethyl)-propanoic acidHMDB 3-mercapto-2-Mercaptomethylpropanoic acidHMDB 3-mercapto-2-[Mercaptomethyl]propionic acidHMDB 3-Slifanyl-2-(slifanylmethyl)propanoic acidHMDB b,B'-dimercaptoisobutyric acidHMDB

Chemical Formlia

C4H8O2S2 Average Molecliar Weight

152.235 Monoisotopic Molecliar Weight

151.99657088 IUPAC Name

3-slifanyl-2-(slifanylmethyl)propanoic acid Traditional Name

3-slifanyl-2-(slifanylmethyl)propanoic acid CAS Registry Number

7634-96-0 SMILES

OC(=O)C(CS)CS

InChI Identifier

InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)

InChI Key

KRHAHEQEKNJCSD-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formlia -C(=O)OH. Kingdom

Organic compounds Super Class

Organic acids and derivatives Class

Carboxylic acids and derivatives Sub Class

Carboxylic acids Direct Parent

Carboxylic acids Alternative Parents

  • Monocarboxylic acids and derivatives
  • Alkylthiols
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Alkylthiol
  • Hydrocarbon derivative
  • Organoslifur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound

    • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

  • dithiol (CHEBI:17919 )
  • slifur-containing carboxylic acid (CHEBI:17919 )

    • Ontology Status

    Expected but not Quantified Origin

  • Food

    • Biofunction

  • Nutrient

    • Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point59.5 – 60.5 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility1.68 mg/mLALOGPS logP0.63ALOGPS logP0.96ChemAxon logS-2ALOGPS pKa (Strongest Acidic)4.56ChemAxon pKa (Strongest Basic)-9.6ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count2ChemAxon Hydrogen Donor Count3ChemAxon Polar Surface Area37.3 Å2ChemAxon Rotatable Bond Count3ChemAxon Refractivity37.45 m3·mol-1ChemAxon Polarizability14.95 Å3ChemAxon Number of Rings0ChemAxon 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

    FDB014440 KNApSAcK ID

    C00000305 Chemspider ID

    389286 KEGG Compound ID

    C04371 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB35716 Metagene Link

    HMDB35716 METLIN ID

    Not Available PubChem Compound

    440312 PDB ID

    Not Available ChEBI ID

    17919

    Product: Combretastatin A5

    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: 26902880