Posted inUncategorized

Angelicolide

July 21, 2017
Common Name

Angelicolide Description

Angelicolide is found in herbs and spices. Angelicolide is a constituent of roots of Angelica glauca.Angelicolide belongs to the family of Butenolides. These are dihydrofurans with a carbonyk group at the C2 carbon atom. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29317 (Angelicolide)

Synonyms

Not Available Chemical Formlia

C24H28O4 Average Molecliar Weight

380.4767 Monoisotopic Molecliar Weight

380.198759384 IUPAC Name

3,4-dipropyl-6,6,7,7-tetrahydro-3H,3H-dispiro[2-benzofuran-1,1-cyclobutane-2,1-[2]benzofuran]-3,3-dione Traditional Name

3,4-dipropyl-6,6,7,7-tetrahydrodispiro[2-benzofuran-1,1-cyclobutane-2,1-[2]benzofuran]-3,3-dione CAS Registry Number

90826-58-7 SMILES

CCCC1C(CCC)C2(OC(=O)C3=C2CCC=C3)C11OC(=O)C2=C1CCC=C2

InChI Identifier

InChI=1S/C24H28O4/c1-3-9-19-20(10-4-2)24(18-14-8-6-12-16(18)22(26)28-24)23(19)17-13-7-5-11-15(17)21(25)27-23/h5-6,11-12,19-20H,3-4,7-10,13-14H2,1-2H3

InChI Key

LSDFCPDLBLFHAT-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Kingdom

Chemical entities Super Class

Organic compounds Class

Organoheterocyclic compounds Sub Class

Isobenzofurans Direct Parent

Isobenzofurans Alternative Parents

  • Dicarboxylic acids and derivatives
  • Butenolides
  • Enoate esters
  • Lactones
  • Oxacyclic compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Isobenzofuran
  • 2-furanone
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Dihydrofuran
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Aliphatic heteropolycyclic compound

    • Molecliar Framework

    Aliphatic 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 Point157 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.0051 mg/mLALOGPS logP5.33ALOGPS logP5.19ChemAxon logS-4.9ALOGPS pKa (Strongest Basic)-6.7ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count2ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area52.6 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity108.84 m3·mol-1ChemAxon Polarizability42.55 Å3ChemAxon Number of Rings5ChemAxon 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

    FDB000378 KNApSAcK ID

    Not Available Chemspider ID

    432655 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29317 Metagene Link

    HMDB29317 METLIN ID

    Not Available PubChem Compound

    494308 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: APS-2-79

    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: 25342126

    Last updated on
    Posted inUncategorized

    Angelicolide

    July 21, 2017
    Common Name

    Angelicolide Description

    Angelicolide is found in herbs and spices. Angelicolide is a constituent of roots of Angelica glauca.Angelicolide belongs to the family of Butenolides. These are dihydrofurans with a carbonyk group at the C2 carbon atom. Structure

    MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

    Structure for HMDB29317 (Angelicolide)

    Synonyms

    Not Available Chemical Formlia

    C24H28O4 Average Molecliar Weight

    380.4767 Monoisotopic Molecliar Weight

    380.198759384 IUPAC Name

    3,4-dipropyl-6,6,7,7-tetrahydro-3H,3H-dispiro[2-benzofuran-1,1-cyclobutane-2,1-[2]benzofuran]-3,3-dione Traditional Name

    3,4-dipropyl-6,6,7,7-tetrahydrodispiro[2-benzofuran-1,1-cyclobutane-2,1-[2]benzofuran]-3,3-dione CAS Registry Number

    90826-58-7 SMILES

    CCCC1C(CCC)C2(OC(=O)C3=C2CCC=C3)C11OC(=O)C2=C1CCC=C2

    InChI Identifier

    InChI=1S/C24H28O4/c1-3-9-19-20(10-4-2)24(18-14-8-6-12-16(18)22(26)28-24)23(19)17-13-7-5-11-15(17)21(25)27-23/h5-6,11-12,19-20H,3-4,7-10,13-14H2,1-2H3

    InChI Key

    LSDFCPDLBLFHAT-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Organoheterocyclic compounds Sub Class

    Isobenzofurans Direct Parent

    Isobenzofurans Alternative Parents

  • Dicarboxylic acids and derivatives
  • Butenolides
  • Enoate esters
  • Lactones
  • Oxacyclic compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Isobenzofuran
  • 2-furanone
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Dihydrofuran
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Aliphatic heteropolycyclic compound

    • Molecliar Framework

    Aliphatic 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 Point157 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.0051 mg/mLALOGPS logP5.33ALOGPS logP5.19ChemAxon logS-4.9ALOGPS pKa (Strongest Basic)-6.7ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count2ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area52.6 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity108.84 m3·mol-1ChemAxon Polarizability42.55 Å3ChemAxon Number of Rings5ChemAxon 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

    FDB000378 KNApSAcK ID

    Not Available Chemspider ID

    432655 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29317 Metagene Link

    HMDB29317 METLIN ID

    Not Available PubChem Compound

    494308 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: APS-2-79

    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: 25342126

    Last updated on