Posted inUncategorized

Withaperuvin F

July 21, 2017
Common Name

Withaperuvin F Description

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

MOLSDFPDBSMILESInChI

Structure for HMDB34400 (Withaperuvin F)

Synonyms

Value Source 3a,6a-Epoxy-4b,5,17b,20R-tetrahydroxy-1-oxo-5b,22R-witha-14,24-dienolideHMDB

Chemical Formlia

C28H38O8 Average Molecliar Weight

502.5965 Monoisotopic Molecliar Weight

502.256668192 IUPAC Name

7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-13-one Traditional Name

7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-13-one CAS Registry Number

Not Available SMILES

CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CC=C2C3CC4OC5CC(=O)C(C)(C3CCC12C)C4(O)C5O

InChI Identifier

InChI=1S/C28H38O8/c1-13-10-20(36-23(31)14(13)2)26(5,32)27(33)9-7-16-15-11-21-28(34)22(30)18(35-21)12-19(29)25(28,4)17(15)6-8-24(16,27)3/h7,15,17-18,20-22,30,32-34H,6,8-12H2,1-5H3

InChI Key

YZKXYOSYQKJNOD-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Kingdom

Organic compounds Super Class

Lipids and lipid-like moleclies Class

Steroids and steroid derivatives Sub Class

Steroid lactones Direct Parent

Withanolides and derivatives Alternative Parents

  • Hydroxysteroids
  • Oxepanes
  • Dihydropyranones
  • Cyclohexanones
  • Monosaccharides
  • Tertiary alcohols
  • Oxolanes
  • Enoate esters
  • Secondary alcohols
  • Lactones
  • Cyclic alcohols and derivatives
  • 1,2-diols
  • Oxacyclic compounds
  • Monocarboxylic acids and derivatives
  • Dialkyl ethers
  • Hydrocarbon derivatives

    • Substituents

  • Withanolide-skeleton
  • Hydroxysteroid
  • 5-hydroxysteroid
  • Oxepane
  • Dihydropyranone
  • Cyclohexanone
  • Pyran
  • Monosaccharide
  • Saccharide
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary alcohol
  • Oxolane
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Point174 – 175 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.4 mg/mLALOGPS logP1.46ALOGPS logP1.38ChemAxon logS-3.1ALOGPS pKa (Strongest Acidic)12.12ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count7ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area133.52 Å2ChemAxon Rotatable Bond Count2ChemAxon Refractivity129.29 m3·mol-1ChemAxon Polarizability54.24 Å3ChemAxon Number of Rings6ChemAxon 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

    FDB012790 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

    HMDB34400 Metagene Link

    HMDB34400 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: NS309

    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: 21765041

    Last updated on