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S-Acetyl dihydroasparagusic acid

July 21, 2017
Common Name

S-Acetyl dihydroasparagusic acid Description

S-Acetyl dihydroasparagusic acid is found in asparagus. S-Acetyl dihydroasparagusic acid is a constituent of asparagusAsparagus officinalis.S-Acetyl dihydroasparagusic acid belongs to the family of Thia Fatty Acids. These are fatty acid derivatives obtained by insertion of a slifur atom at specific positions in the chain. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB35717 (S-Acetyl dihydroasparagusic acid)

Synonyms

Not Available Chemical Formlia

C6H10O3S2 Average Molecliar Weight

194.272 Monoisotopic Molecliar Weight

194.007135566 IUPAC Name

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

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

38146-83-7 SMILES

CC(=O)SCC(CS)C(O)=O

InChI Identifier

InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9)

InChI Key

PXKKBEIPDBKGPW-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as branched fatty acids. These are fatty acids containing a branched chain. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Fatty Acyls Direct Parent

Branched fatty acids Alternative Parents

  • Thioesters
  • Carbothioic S-esters
  • Slifenyl compounds
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Alkylthiols
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Branched fatty acid
  • Thiocarboxylic acid ester
  • Carbothioic s-ester
  • Alkylthiol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thiocarboxylic acid or derivatives
  • Slifenyl compound
  • Carbonyl group
  • Organooxygen compound
  • Organoslifur compound
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound

    • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Nutrient

    • Application

  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers

    • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Membrane

    • 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 Solubility3.04 mg/mLALOGPS logP0.56ALOGPS logP0.8ChemAxon logS-1.8ALOGPS pKa (Strongest Acidic)4.12ChemAxon pKa (Strongest Basic)-6ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area54.37 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity46.92 m3·mol-1ChemAxon Polarizability18.96 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
  • Membrane

    • 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

    FDB014441 KNApSAcK ID

    C00000306 Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB35717 Metagene Link

    HMDB35717 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: MQAE

    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: 1628144

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