Posted inUncategorized

Garcinone C

July 21, 2017
Common Name

Garcinone C Description

Garcinone C is found in fruits. Garcinone C is from Garcinia mangostana (mangosteen) Garcinone C belongs to the family of Xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29511 (Garcinone C)

Synonyms

Not Available Chemical Formlia

C23H26O7 Average Molecliar Weight

414.4483 Monoisotopic Molecliar Weight

414.167853186 IUPAC Name

1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one Traditional Name

1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-en-1-yl)xanthen-9-one CAS Registry Number

76996-27-5 SMILES

CC(C)=CCC1=C(O)C2=C(OC3=CC(O)=C(O)C(CCC(C)(C)O)=C3C2=O)C=C1O

InChI Identifier

InChI=1S/C23H26O7/c1-11(2)5-6-12-14(24)9-17-19(21(12)27)22(28)18-13(7-8-23(3,4)29)20(26)15(25)10-16(18)30-17/h5,9-10,24-27,29H,6-8H2,1-4H3

InChI Key

HLOCLVMUASBDDP-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Kingdom

Chemical entities Super Class

Organic compounds Class

Organoheterocyclic compounds Sub Class

Benzopyrans Direct Parent

8-prenylated xanthones Alternative Parents

  • 2-prenylated xanthones
  • Chromones
  • Pyranones and derivatives
  • 1-hydroxy-4-unsubstituted benzenoids
  • 1-hydroxy-2-unsubstituted benzenoids
  • Vinylogous acids
  • Tertiary alcohols
  • Heteroaromatic compounds
  • Polyols
  • Oxacyclic compounds
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • 2-prenylated xanthone
  • 8-prenylated xanthone
  • Chromone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Pyran
  • Benzenoid
  • Tertiary alcohol
  • Heteroaromatic compound
  • Vinylogous acid
  • Polyol
  • Oxacycle
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic 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 Point216 – 218 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.016 mg/mLALOGPS logP3.21ALOGPS logP4.79ChemAxon logS-4.4ALOGPS pKa (Strongest Acidic)7.23ChemAxon pKa (Strongest Basic)-2.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count6ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area127.45 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity114.21 m3·mol-1ChemAxon Polarizability44.47 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

    FDB000646 KNApSAcK ID

    C00030357 Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29511 Metagene Link

    HMDB29511 METLIN ID

    Not Available PubChem Compound

    44159808 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: HC-067047

    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: 25249032

    Last updated on
    Posted inUncategorized

    Garcinone C

    July 21, 2017
    Common Name

    Garcinone C Description

    Garcinone C is found in fruits. Garcinone C is from Garcinia mangostana (mangosteen) Garcinone C belongs to the family of Xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Structure

    MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

    Structure for HMDB29511 (Garcinone C)

    Synonyms

    Not Available Chemical Formlia

    C23H26O7 Average Molecliar Weight

    414.4483 Monoisotopic Molecliar Weight

    414.167853186 IUPAC Name

    1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one Traditional Name

    1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-en-1-yl)xanthen-9-one CAS Registry Number

    76996-27-5 SMILES

    CC(C)=CCC1=C(O)C2=C(OC3=CC(O)=C(O)C(CCC(C)(C)O)=C3C2=O)C=C1O

    InChI Identifier

    InChI=1S/C23H26O7/c1-11(2)5-6-12-14(24)9-17-19(21(12)27)22(28)18-13(7-8-23(3,4)29)20(26)15(25)10-16(18)30-17/h5,9-10,24-27,29H,6-8H2,1-4H3

    InChI Key

    HLOCLVMUASBDDP-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Organoheterocyclic compounds Sub Class

    Benzopyrans Direct Parent

    8-prenylated xanthones Alternative Parents

  • 2-prenylated xanthones
  • Chromones
  • Pyranones and derivatives
  • 1-hydroxy-4-unsubstituted benzenoids
  • 1-hydroxy-2-unsubstituted benzenoids
  • Vinylogous acids
  • Tertiary alcohols
  • Heteroaromatic compounds
  • Polyols
  • Oxacyclic compounds
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • 2-prenylated xanthone
  • 8-prenylated xanthone
  • Chromone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Pyran
  • Benzenoid
  • Tertiary alcohol
  • Heteroaromatic compound
  • Vinylogous acid
  • Polyol
  • Oxacycle
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic 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 Point216 – 218 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.016 mg/mLALOGPS logP3.21ALOGPS logP4.79ChemAxon logS-4.4ALOGPS pKa (Strongest Acidic)7.23ChemAxon pKa (Strongest Basic)-2.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count6ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area127.45 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity114.21 m3·mol-1ChemAxon Polarizability44.47 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

    FDB000646 KNApSAcK ID

    C00030357 Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29511 Metagene Link

    HMDB29511 METLIN ID

    Not Available PubChem Compound

    44159808 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: HC-067047

    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: 25249032

    Last updated on