Posted inUncategorized

Erosnin

July 21, 2017
Common Name

Erosnin Description

Erosnin is found in jicama. Erosnin is a constituent of the yam bean (Pachyrrhizus erosus).Erosnin belongs to the family of Coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29465 (Erosnin)

Synonyms

Value Source ErosininHMDB ErosnineHMDB

Chemical Formlia

C18H8O6 Average Molecliar Weight

320.2525 Monoisotopic Molecliar Weight

320.032087988 IUPAC Name

7,11,17,19,23-pentaoxahexacyclo[11.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]tricosa-1(13),2,4(8),5,9,14,16(20),21-octaen-12-one Traditional Name

7,11,17,19,23-pentaoxahexacyclo[11.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]tricosa-1(13),2,4(8),5,9,14,16(20),21-octaen-12-one CAS Registry Number

Not Available SMILES

O=C1OC2=CC3=C(C=CO3)C=C2C2=C1C1=CC3=C(OCO3)C=C1O2

InChI Identifier

InChI=1S/C18H8O6/c19-18-16-9-4-14-15(22-7-21-14)6-12(9)23-17(16)10-3-8-1-2-20-11(8)5-13(10)24-18/h1-6H,7H2

InChI Key

YQXNKHVPEJJBTJ-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan. Kingdom

Chemical entities Super Class

Organic compounds Class

Phenylpropanoids and polyketides Sub Class

Isoflavonoids Direct Parent

Coumestans Alternative Parents

  • Psoralens
  • Angliar furanocoumarins
  • 1-benzopyrans
  • Furopyrans
  • Benzofurans
  • Benzodioxoles
  • Pyranones and derivatives
  • Benzenoids
  • Heteroaromatic compounds
  • Furans
  • Lactones
  • Oxacyclic compounds
  • Acetals
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • Coumestan
  • Angliar furanocoumarin
  • Furanocoumarin
  • Linear furanocoumarin
  • Psoralen
  • Coumarin
  • 1-benzopyran
  • Benzopyran
  • Benzodioxole
  • Benzofuran
  • Furopyran
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Furan
  • Lactone
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

  • Coumestan flavonoids (LMPK12090021 )

    • 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 Point350 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.06 mg/mLALOGPS logP3.01ALOGPS logP2.79ChemAxon logS-3.7ALOGPS pKa (Strongest Basic)-3.2ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area71.04 Å2ChemAxon Rotatable Bond Count0ChemAxon Refractivity80.27 m3·mol-1ChemAxon Polarizability31.94 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

  • 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

    FDB000586 KNApSAcK ID

    C00009773 Chemspider ID

    4476095 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29465 Metagene Link

    HMDB29465 METLIN ID

    Not Available PubChem Compound

    5317189 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: MK-4101

    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: 1867646

    Last updated on
    Posted inUncategorized

    Erosnin

    July 21, 2017
    Common Name

    Erosnin Description

    Erosnin is found in jicama. Erosnin is a constituent of the yam bean (Pachyrrhizus erosus).Erosnin belongs to the family of Coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. Structure

    MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

    Structure for HMDB29465 (Erosnin)

    Synonyms

    Value Source ErosininHMDB ErosnineHMDB

    Chemical Formlia

    C18H8O6 Average Molecliar Weight

    320.2525 Monoisotopic Molecliar Weight

    320.032087988 IUPAC Name

    7,11,17,19,23-pentaoxahexacyclo[11.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]tricosa-1(13),2,4(8),5,9,14,16(20),21-octaen-12-one Traditional Name

    7,11,17,19,23-pentaoxahexacyclo[11.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]tricosa-1(13),2,4(8),5,9,14,16(20),21-octaen-12-one CAS Registry Number

    Not Available SMILES

    O=C1OC2=CC3=C(C=CO3)C=C2C2=C1C1=CC3=C(OCO3)C=C1O2

    InChI Identifier

    InChI=1S/C18H8O6/c19-18-16-9-4-14-15(22-7-21-14)6-12(9)23-17(16)10-3-8-1-2-20-11(8)5-13(10)24-18/h1-6H,7H2

    InChI Key

    YQXNKHVPEJJBTJ-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Phenylpropanoids and polyketides Sub Class

    Isoflavonoids Direct Parent

    Coumestans Alternative Parents

  • Psoralens
  • Angliar furanocoumarins
  • 1-benzopyrans
  • Furopyrans
  • Benzofurans
  • Benzodioxoles
  • Pyranones and derivatives
  • Benzenoids
  • Heteroaromatic compounds
  • Furans
  • Lactones
  • Oxacyclic compounds
  • Acetals
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • Coumestan
  • Angliar furanocoumarin
  • Furanocoumarin
  • Linear furanocoumarin
  • Psoralen
  • Coumarin
  • 1-benzopyran
  • Benzopyran
  • Benzodioxole
  • Benzofuran
  • Furopyran
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Furan
  • Lactone
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

  • Coumestan flavonoids (LMPK12090021 )

    • 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 Point350 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.06 mg/mLALOGPS logP3.01ALOGPS logP2.79ChemAxon logS-3.7ALOGPS pKa (Strongest Basic)-3.2ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area71.04 Å2ChemAxon Rotatable Bond Count0ChemAxon Refractivity80.27 m3·mol-1ChemAxon Polarizability31.94 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

  • 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

    FDB000586 KNApSAcK ID

    C00009773 Chemspider ID

    4476095 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29465 Metagene Link

    HMDB29465 METLIN ID

    Not Available PubChem Compound

    5317189 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: MK-4101

    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: 1867646

    Last updated on