Posted inUncategorized

Grevilline A

July 21, 2017
Common Name

Grevilline A Description

Grevilline A is found in mushrooms. Grevilline A is a pigment from Suillus grevillei (larch bolete) Grevilline a belongs to the family of Phenols and Derivatives. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29535 (Grevilline A)

Synonyms

Value Source 3-Hydroxy-4-(4-hydroxyphenyl)-6-[(4-hydroxyphenylmethylene)]-2H-pyran-2,5(6H)-dione, 9ciHMDB

Chemical Formlia

C18H12O6 Average Molecliar Weight

324.2843 Monoisotopic Molecliar Weight

324.063388116 IUPAC Name

(6E)-3-hydroxy-4-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methylidene]-5,6-dihydro-2H-pyran-2,5-dione Traditional Name

(6E)-3-hydroxy-4-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methylidene]pyran-2,5-dione CAS Registry Number

41744-32-5 SMILES

OC1=CC=C(C=C2OC(=O)C(O)=C(C2=O)C2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C18H12O6/c19-12-5-1-10(2-6-12)9-14-16(21)15(17(22)18(23)24-14)11-3-7-13(20)8-4-11/h1-9,19-20,22H/b14-9+

InChI Key

PZEIKFYZAURRNF-NTEUORMPSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as dihydropyranones. These are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Kingdom

Chemical entities Super Class

Organic compounds Class

Organoheterocyclic compounds Sub Class

Pyrans Direct Parent

Dihydropyranones Alternative Parents

  • 1-hydroxy-2-unsubstituted benzenoids
  • Benzene and substituted derivatives
  • Vinylogous acids
  • Enol esters
  • Enoate esters
  • Lactones
  • Cyclic ketones
  • Oxacyclic compounds
  • Monocarboxylic acids and derivatives
  • Enols
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • 1-hydroxy-2-unsubstituted benzenoid
  • Dihydropyranone
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Enol ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Cyclic ketone
  • Oxacycle
  • Enol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound

    • Molecliar Framework

    Aromatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point197 – 199 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.083 mg/mLALOGPS logP2.66ALOGPS logP3.04ChemAxon logS-3.6ALOGPS pKa (Strongest Acidic)7.91ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count3ChemAxon Polar Surface Area104.06 Å2ChemAxon Rotatable Bond Count2ChemAxon Refractivity87.43 m3·mol-1ChemAxon Polarizability31.7 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, 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

  • 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

    FDB000676 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

    HMDB29535 Metagene Link

    HMDB29535 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: ML240

    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: 23674815

    Last updated on
    Posted inUncategorized

    Grevilline A

    July 21, 2017
    Common Name

    Grevilline A Description

    Grevilline A is found in mushrooms. Grevilline A is a pigment from Suillus grevillei (larch bolete) Grevilline a belongs to the family of Phenols and Derivatives. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group. Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29535 (Grevilline A)

    Synonyms

    Value Source 3-Hydroxy-4-(4-hydroxyphenyl)-6-[(4-hydroxyphenylmethylene)]-2H-pyran-2,5(6H)-dione, 9ciHMDB

    Chemical Formlia

    C18H12O6 Average Molecliar Weight

    324.2843 Monoisotopic Molecliar Weight

    324.063388116 IUPAC Name

    (6E)-3-hydroxy-4-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methylidene]-5,6-dihydro-2H-pyran-2,5-dione Traditional Name

    (6E)-3-hydroxy-4-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methylidene]pyran-2,5-dione CAS Registry Number

    41744-32-5 SMILES

    OC1=CC=C(C=C2OC(=O)C(O)=C(C2=O)C2=CC=C(O)C=C2)C=C1

    InChI Identifier

    InChI=1S/C18H12O6/c19-12-5-1-10(2-6-12)9-14-16(21)15(17(22)18(23)24-14)11-3-7-13(20)8-4-11/h1-9,19-20,22H/b14-9+

    InChI Key

    PZEIKFYZAURRNF-NTEUORMPSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as dihydropyranones. These are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Organoheterocyclic compounds Sub Class

    Pyrans Direct Parent

    Dihydropyranones Alternative Parents

  • 1-hydroxy-2-unsubstituted benzenoids
  • Benzene and substituted derivatives
  • Vinylogous acids
  • Enol esters
  • Enoate esters
  • Lactones
  • Cyclic ketones
  • Oxacyclic compounds
  • Monocarboxylic acids and derivatives
  • Enols
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • 1-hydroxy-2-unsubstituted benzenoid
  • Dihydropyranone
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Enol ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Cyclic ketone
  • Oxacycle
  • Enol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound

    • Molecliar Framework

    Aromatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point197 – 199 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.083 mg/mLALOGPS logP2.66ALOGPS logP3.04ChemAxon logS-3.6ALOGPS pKa (Strongest Acidic)7.91ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count3ChemAxon Polar Surface Area104.06 Å2ChemAxon Rotatable Bond Count2ChemAxon Refractivity87.43 m3·mol-1ChemAxon Polarizability31.7 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, 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

  • 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

    FDB000676 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

    HMDB29535 Metagene Link

    HMDB29535 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: ML240

    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: 23674815

    Last updated on