Posted inUncategorized

(4-Hydroxybenzoyl)choline

July 21, 2017
Common Name

(4-Hydroxybenzoyl)choline Description

(4-Hydroxybenzoyl)choline is found in herbs and spices. (4-Hydroxybenzoyl)choline is an alkaloid from white mustard (Sinapis alba) (4-Hydroxybenzoyl)choline belongs to the family of Hydroxybenzoic Acid Derivatives. These are compounds containing an hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxylic acid. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29559 ((4-Hydroxybenzoyl)choline)

Synonyms

Value Source 2-((4-Hydroxybenzoyl)oxy)-N,N,N-trimethyl-ethanaminiumHMDB 4-HydroxybenzoylcholineHMDB Para-hydroxybenzoylcholineHMDB Parabens-cholineHMDB

Chemical Formlia

C12H18NO3 Average Molecliar Weight

224.2762 Monoisotopic Molecliar Weight

224.128668447 IUPAC Name

{2-[hydroxy(4-oxocyclohexa-2,5-dien-1-ylidene)methoxy]ethyl}trimethylazanium Traditional Name

{2-[hydroxy(4-oxocyclohexa-2,5-dien-1-ylidene)methoxy]ethyl}trimethylazanium CAS Registry Number

5094-31-5 SMILES

C[N+](C)(C)CCOC(O)=C1C=CC(=O)C=C1

InChI Identifier

InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1

InChI Key

BAPAICNRGIBFJT-UHFFFAOYSA-O Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as p-quinomethanes. These are organic compounds containing a benzene ring conjugated to a methylidene group and a ketone at carbon atoms 1 and 4, respectively. Kingdom

Organic compounds Super Class

Organooxygen compounds Class

Carbonyl compounds Sub Class

Ketones Direct Parent

P-quinomethanes Alternative Parents

  • Cholines
  • Ketene acetals
  • Hydrocarbon derivatives
  • Amines
  • Organic cations

    • Substituents

  • P-quinomethane
  • Choline
  • Quaternary ammonium salt
  • Ketene acetal or derivatives
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Organic cation
  • Aliphatic homomonocyclic compound

    • Molecliar Framework

    Aliphatic homomonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.058 mg/mLALOGPS logP-2.2ALOGPS logP-2.9ChemAxon logS-3.7ALOGPS pKa (Strongest Acidic)6.79ChemAxon pKa (Strongest Basic)-5ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area46.53 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity86.7 m3·mol-1ChemAxon Polarizability24.5 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not 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

    FDB000712 KNApSAcK ID

    Not Available Chemspider ID

    133307 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29559 Metagene Link

    HMDB29559 METLIN ID

    Not Available PubChem Compound

    151252 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: HUHS015

    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: 24121737

    Last updated on
    Posted inUncategorized

    (4-Hydroxybenzoyl)choline

    July 21, 2017
    Common Name

    (4-Hydroxybenzoyl)choline Description

    (4-Hydroxybenzoyl)choline is found in herbs and spices. (4-Hydroxybenzoyl)choline is an alkaloid from white mustard (Sinapis alba) (4-Hydroxybenzoyl)choline belongs to the family of Hydroxybenzoic Acid Derivatives. These are compounds containing an hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxylic acid. Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29559 ((4-Hydroxybenzoyl)choline)

    Synonyms

    Value Source 2-((4-Hydroxybenzoyl)oxy)-N,N,N-trimethyl-ethanaminiumHMDB 4-HydroxybenzoylcholineHMDB Para-hydroxybenzoylcholineHMDB Parabens-cholineHMDB

    Chemical Formlia

    C12H18NO3 Average Molecliar Weight

    224.2762 Monoisotopic Molecliar Weight

    224.128668447 IUPAC Name

    {2-[hydroxy(4-oxocyclohexa-2,5-dien-1-ylidene)methoxy]ethyl}trimethylazanium Traditional Name

    {2-[hydroxy(4-oxocyclohexa-2,5-dien-1-ylidene)methoxy]ethyl}trimethylazanium CAS Registry Number

    5094-31-5 SMILES

    C[N+](C)(C)CCOC(O)=C1C=CC(=O)C=C1

    InChI Identifier

    InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1

    InChI Key

    BAPAICNRGIBFJT-UHFFFAOYSA-O Chemical Taxonomy Description

    This compound belongs to the class of organic compounds known as p-quinomethanes. These are organic compounds containing a benzene ring conjugated to a methylidene group and a ketone at carbon atoms 1 and 4, respectively. Kingdom

    Organic compounds Super Class

    Organooxygen compounds Class

    Carbonyl compounds Sub Class

    Ketones Direct Parent

    P-quinomethanes Alternative Parents

  • Cholines
  • Ketene acetals
  • Hydrocarbon derivatives
  • Amines
  • Organic cations

    • Substituents

  • P-quinomethane
  • Choline
  • Quaternary ammonium salt
  • Ketene acetal or derivatives
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Organic cation
  • Aliphatic homomonocyclic compound

    • Molecliar Framework

    Aliphatic homomonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.058 mg/mLALOGPS logP-2.2ALOGPS logP-2.9ChemAxon logS-3.7ALOGPS pKa (Strongest Acidic)6.79ChemAxon pKa (Strongest Basic)-5ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area46.53 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity86.7 m3·mol-1ChemAxon Polarizability24.5 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not 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

    FDB000712 KNApSAcK ID

    Not Available Chemspider ID

    133307 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29559 Metagene Link

    HMDB29559 METLIN ID

    Not Available PubChem Compound

    151252 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: HUHS015

    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: 24121737

    Last updated on