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(S)-Batatic acid

Common Name

(S)-Batatic acid Description

(S)-Batatic acid is found in potato. (S)-Batatic acid is obtained from sweet potato infected with Ceratostomella fimbriata(S)-Batatic acid belongs to the family of Medium-chain Keto Acids and Derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB35721 ((S)-Batatic acid)

Synonyms

Not Available Chemical Formlia

C10H12O4 Average Molecliar Weight

196.1999 Monoisotopic Molecliar Weight

196.073558872 IUPAC Name

5-(furan-3-yl)-2-methyl-5-oxopentanoic acid Traditional Name

5-(furan-3-yl)-2-methyl-5-oxopentanoic acid CAS Registry Number

Not Available SMILES

CC(CCC(=O)C1=COC=C1)C(O)=O

InChI Identifier

InChI=1S/C10H12O4/c1-7(10(12)13)2-3-9(11)8-4-5-14-6-8/h4-7H,2-3H2,1H3,(H,12,13)

InChI Key

IVEUNBPJQOKPGL-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Fatty Acyls Direct Parent

Medium-chain fatty acids Alternative Parents

  • Aryl alkyl ketones
  • Methyl-branched fatty acids
  • Heterocyclic fatty acids
  • Heteroaromatic compounds
  • Furans
  • Oxacyclic compounds
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • Medium-chain fatty acid
  • Aryl ketone
  • Aryl alkyl ketone
  • Branched fatty acid
  • Heterocyclic fatty acid
  • Methyl-branched fatty acid
  • Furan
  • Heteroaromatic compound
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Aromatic heteromonocyclic compound

    • Molecliar Framework

    Aromatic heteromonocyclic compounds External Descriptors

    Not Available 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 Point88.5 – 89.5 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility3.81 mg/mLALOGPS logP1.44ALOGPS logP1.48ChemAxon logS-1.7ALOGPS pKa (Strongest Acidic)4.11ChemAxon pKa (Strongest Basic)-4.1ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area67.51 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity49.04 m3·mol-1ChemAxon Polarizability19.65 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

    FDB014445 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

    HMDB35721 Metagene Link

    HMDB35721 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: HS-174

    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: 22829914