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Perulactone

July 21, 2017
Common Name

Perliactone Description

Perliactone is found in fruits. Perliactone is a constituent of Physalis peruviana (Cape gooseberry).Perliactone belongs to the family of Triterpenes. These are terpene moleclies containing 8 isoprene units. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB34392 (Perliactone)

Synonyms

Not Available Chemical Formlia

C30H46O7 Average Molecliar Weight

518.682 Monoisotopic Molecliar Weight

518.324353826 IUPAC Name

14-[2,3-dihydroxy-4-(4-methyl-5-oxooxolan-3-yl)butan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate Traditional Name

14-[2,3-dihydroxy-4-(4-methyl-5-oxooxolan-3-yl)butan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate CAS Registry Number

76994-38-2 SMILES

CC1C(CC(O)C(C)(O)C2CCC3C4CC=C5CC(O)CC(OC(C)=O)C5(C)C4CCC23C)COC1=O

InChI Identifier

InChI=1S/C30H46O7/c1-16-18(15-36-27(16)34)12-25(33)30(5,35)24-9-8-22-21-7-6-19-13-20(32)14-26(37-17(2)31)29(19,4)23(21)10-11-28(22,24)3/h6,16,18,20-26,32-33,35H,7-15H2,1-5H3

InChI Key

ODRFODNLKCBNIK-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Steroids and steroid derivatives Direct Parent

Trihydroxy bile acids, alcohols and derivatives Alternative Parents

  • Cholesterols and derivatives
  • Steroid lactones
  • Steroid esters
  • 3-hydroxy delta-5-steroids
  • Delta-5-steroids
  • Dicarboxylic acids and derivatives
  • Gamma butyrolactones
  • Tetrahydrofurans
  • Tertiary alcohols
  • Secondary alcohols
  • Carboxylic acid esters
  • Cyclic alcohols and derivatives
  • Oxacyclic compounds
  • Carbonyl compounds
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • Cholesterol-skeleton
  • Cholestane-skeleton
  • Trihydroxy bile acid, alcohol, or derivatives
  • 22-hydroxysteroid
  • Steroid lactone
  • 20-hydroxysteroid
  • Steroid ester
  • 3-hydroxy-delta-5-steroid
  • 3-hydroxysteroid
  • Hydroxysteroid
  • Delta-5-steroid
  • Gamma butyrolactone
  • Dicarboxylic acid or derivatives
  • Tetrahydrofuran
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic heteropolycyclic compound

    • Molecliar Framework

    Aliphatic heteropolycyclic 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

  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point239 – 240 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.0075 mg/mLALOGPS logP2.98ALOGPS logP2.39ChemAxon logS-4.8ALOGPS pKa (Strongest Acidic)13.59ChemAxon pKa (Strongest Basic)-2.8ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count3ChemAxon Polar Surface Area113.29 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity138.88 m3·mol-1ChemAxon Polarizability58.47 Å3ChemAxon Number of Rings5ChemAxon 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

  • 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

    FDB012778 KNApSAcK ID

    Not Available Chemspider ID

    383491 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB34392 Metagene Link

    HMDB34392 METLIN ID

    Not Available PubChem Compound

    433638 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Setiptiline (maleate)

    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: 12176911

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