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Aloesol

Common Name

Aloesol Description

Aloesol is found in green vegetables. Aloesol is a constituent of Aloe species and Chinese rhubarb.Aloesol belongs to the family of Chromones. These are compounds containing a benzopyran-4-one moiety. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB35712 (Aloesol)

Synonyms

Value Source 7-Hydroxy-2-(2-hydroxypropyl)-5-methyl-4H-1-benzopyran-4-one, 9ciHMDB 7-Hydroxy-2-(2-hydroxypropyl)-5-methylchromoneHMDB

Chemical Formlia

C13H14O4 Average Molecliar Weight

234.2479 Monoisotopic Molecliar Weight

234.089208936 IUPAC Name

7-hydroxy-2-(2-hydroxypropyl)-5-methyl-4H-chromen-4-one Traditional Name

7-hydroxy-2-(2-hydroxypropyl)-5-methylchromen-4-one CAS Registry Number

94356-35-1 SMILES

CC(O)CC1=CC(=O)C2=C(O1)C=C(O)C=C2C

InChI Identifier

InChI=1S/C13H14O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,8,14-15H,4H2,1-2H3

InChI Key

ZYCNQWOKCMJKEZ-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety. Kingdom

Organic compounds Super Class

Organoheterocyclic compounds Class

Benzopyrans Sub Class

1-benzopyrans Direct Parent

Chromones Alternative Parents

  • Pyranones and derivatives
  • Benzenoids
  • Heteroaromatic compounds
  • Secondary alcohols
  • Oxacyclic compounds
  • Hydrocarbon derivatives

    • Substituents

  • Chromone
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Secondary alcohol
  • Oxacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Food

    • Biofunction

  • Nutrient

    • Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point187.5 – 189 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.65 mg/mLALOGPS logP1.65ALOGPS logP1.51ChemAxon logS-2.6ALOGPS pKa (Strongest Acidic)6.64ChemAxon pKa (Strongest Basic)-2.6ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count4ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area66.76 Å2ChemAxon Rotatable Bond Count2ChemAxon Refractivity64.96 m3·mol-1ChemAxon Polarizability24.51 Å3ChemAxon Number of Rings2ChemAxon 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

  • Cytoplasm
  • Extracellliar

    • 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

    FDB014434 KNApSAcK ID

    Not Available Chemspider ID

    4476842 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB35712 Metagene Link

    HMDB35712 METLIN ID

    Not Available PubChem Compound

    5318230 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Lathyrol

    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: 12808146