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Phytuberin

Common Name

Phytuberin Description

Phytuberin is found in potato. Phytoalexin of potato tubers infected with Erwinia carotovoraPhytuberin belongs to the family of Sesquiterpenes. These are terpenes with three consecutive isoprene units. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB35754 (Phytuberin)

Synonyms

Value Source (-)-PhytuberinHMDB (3AR,5as,8R,9ar)-5,5a,6,7,8,9-hexahydro-a,a,3a,5a-tetramethyl-3ah-furo[3,2-c]isobenzofuran-8-methanol acetateHMDB

Chemical Formlia

C17H26O4 Average Molecliar Weight

294.3859 Monoisotopic Molecliar Weight

294.18310932 IUPAC Name

2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-yl acetate Traditional Name

2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-yl acetate CAS Registry Number

37209-50-0 SMILES

CC(=O)OC(C)(C)C1CCC2(C)COC3(C)C=COC23C1

InChI Identifier

InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3

InChI Key

YARAJYKHRCCDLG-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Prenol lipids Direct Parent

Sesquiterpenoids Alternative Parents

  • Furofurans
  • Tetrahydrofurans
  • Dihydrofurans
  • Carboxylic acid esters
  • Oxacyclic compounds
  • Monocarboxylic acids and derivatives
  • Dialkyl ethers
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Sesquiterpenoid
  • Furofuran
  • Dihydrofuran
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • 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
  • 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 Solubility0.0082 mg/mLALOGPS logP3.66ALOGPS logP2.32ChemAxon logS-4.5ALOGPS pKa (Strongest Basic)-4.1ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area44.76 Å2ChemAxon Rotatable Bond Count3ChemAxon Refractivity79.14 m3·mol-1ChemAxon Polarizability32.16 Å3ChemAxon Number of Rings3ChemAxon 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, Positivesplash10-0002-0090000000-cc76c763cbe31dfdd96dView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0f7a-0290000000-5b04d6d01ecfb38f4027View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0k9l-9470000000-c2b72c5c1de2ed990b8aView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-0006-1090000000-82afbf69bdcfb43dd30aView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-0udl-2090000000-97ea2256b67bbbd6f922View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-05fr-3090000000-a9065826352da11fcf26View in MoNA

    Biological Properties Cellliar Locations

  • 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

    FDB014488 KNApSAcK ID

    C00003172 Chemspider ID

    278792 KEGG Compound ID

    C09709 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB35754 Metagene Link

    HMDB35754 METLIN ID

    Not Available PubChem Compound

    315114 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Norverapamil (hydrochloride)

    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: 1454216