Posted inUncategorized

Pyrrhoxanthinol

Common Name

Pyrrhoxanthinol Description

Pyrrhoxanthinol is found in mollusks. Pyrrhoxanthinol is a constituent of Mytilus edliis (blue mussel).Pyrrhoxanthinol belongs to the family of Bicyclic Monoterpenes. These are monoterpenes containing exactly 2 rings, which are fused to each other. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB35696 (Pyrrhoxanthinol)

Synonyms

Not Available Chemical Formlia

C37H46O5 Average Molecliar Weight

570.7581 Monoisotopic Molecliar Weight

570.334524582 IUPAC Name

(5Z)-3-[(E)-2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl]-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-2,5-dihydrofuran-2-one Traditional Name

(5Z)-3-[(E)-2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl]-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]furan-2-one CAS Registry Number

54369-11-8 SMILES

CC(=C/C=CC=CC=C(/C)C#CC1=C(C)CC(O)CC1(C)C)C=C1/OC(=O)C(C=CC23OC2(C)CC(O)CC3(C)C)=C1

InChI Identifier

InChI=1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13+,26-14+,31-19-

InChI Key

JPHOIGCQEIPBBI-IEMCOIITSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as terpene lactones. These are prenol lipids containing a lactone ring. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Prenol lipids Direct Parent

Terpene lactones Alternative Parents

  • Sesquiterpenoids
  • Oxepanes
  • Butenolides
  • Enol esters
  • Enoate esters
  • Secondary alcohols
  • Lactones
  • Cyclic alcohols and derivatives
  • Oxacyclic compounds
  • Monocarboxylic acids and derivatives
  • Epoxides
  • Dialkyl ethers
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Terpene lactone
  • Sesquiterpenoid
  • Cyclofarsesane sesquiterpenoid
  • Oxepane
  • 2-furanone
  • Cyclic alcohol
  • Dihydrofuran
  • Enol ester
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Oxirane
  • Oxacycle
  • Dialkyl ether
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility0.001 mg/mLALOGPS logP6.88ALOGPS logP5.87ChemAxon logS-5.8ALOGPS pKa (Strongest Acidic)15.14ChemAxon pKa (Strongest Basic)-1.2ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count4ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area79.29 Å2ChemAxon Rotatable Bond Count8ChemAxon Refractivity177.4 m3·mol-1ChemAxon Polarizability68.72 Å3ChemAxon Number of Rings4ChemAxon Bioavailability0ChemAxon 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
  • 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

    FDB014414 KNApSAcK ID

    C00023161 Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB35696 Metagene Link

    HMDB35696 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: TPEN

    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: 18588507