Posted inUncategorized

Hydroxy-alpha-sanshool

July 21, 2017
Common Name

Hydroxy-alpha-sanshool Description

Hydroxy-alpha-sanshool is found in herbs and spices. Hydroxy-alpha-sanshool is a constituent of Zanthoxylum piperitum (Japanese pepper tree).Hydroxy-alpha-sanshool belongs to the family of N-acyl Amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29567 (Hydroxy-alpha-sanshool)

Synonyms

Value Source Hydroxy-a-sanshoolHMDB

Chemical Formlia

C16H25NO2 Average Molecliar Weight

263.3752 Monoisotopic Molecliar Weight

263.188529049 IUPAC Name

(Z,2E,6Z,8E,10Z)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenimidic acid Traditional Name

(Z,2E,6Z,8E,10Z)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenimidic acid CAS Registry Number

83883-10-7 SMILES

CC=C/C=C/C=CCCC=CC(O)=NCC(C)(C)O

InChI Identifier

InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4-,7-6+,9-8-,13-12+

InChI Key

LHFKHAVGGJJQFF-JRNWQWJGSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Fatty Acyls Direct Parent

N-acyl amines Alternative Parents

  • Tertiary alcohols
  • Secondary carboxylic acid amides
  • Organopnictogen compounds
  • Organonitrogen compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • N-acyl-amine
  • Tertiary alcohol
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound

    • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability

    • Application

  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers

    • Cellliar locations

  • Extracellliar
  • Membrane

    • 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 Solubility0.0072 mg/mLALOGPS logP4.28ALOGPS logP3.63ChemAxon logS-4.6ALOGPS pKa (Strongest Acidic)8.49ChemAxon pKa (Strongest Basic)4.95ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area52.82 Å2ChemAxon Rotatable Bond Count8ChemAxon Refractivity85.71 m3·mol-1ChemAxon Polarizability32.05 Å3ChemAxon Number of Rings0ChemAxon 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

  • Extracellliar
  • 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

    FDB000722 KNApSAcK ID

    Not Available Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29567 Metagene Link

    HMDB29567 METLIN ID

    Not Available PubChem Compound

    46870578 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: RS-1

    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: 16552723

    Last updated on
    Posted inUncategorized

    Hydroxy-alpha-sanshool

    July 21, 2017
    Common Name

    Hydroxy-alpha-sanshool Description

    Hydroxy-alpha-sanshool is found in herbs and spices. Hydroxy-alpha-sanshool is a constituent of Zanthoxylum piperitum (Japanese pepper tree).Hydroxy-alpha-sanshool belongs to the family of N-acyl Amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Structure

    MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

    Structure for HMDB29567 (Hydroxy-alpha-sanshool)

    Synonyms

    Value Source Hydroxy-a-sanshoolHMDB

    Chemical Formlia

    C16H25NO2 Average Molecliar Weight

    263.3752 Monoisotopic Molecliar Weight

    263.188529049 IUPAC Name

    (Z,2E,6Z,8E,10Z)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenimidic acid Traditional Name

    (Z,2E,6Z,8E,10Z)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenimidic acid CAS Registry Number

    83883-10-7 SMILES

    CC=C/C=C/C=CCCC=CC(O)=NCC(C)(C)O

    InChI Identifier

    InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4-,7-6+,9-8-,13-12+

    InChI Key

    LHFKHAVGGJJQFF-JRNWQWJGSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Lipids and lipid-like moleclies Sub Class

    Fatty Acyls Direct Parent

    N-acyl amines Alternative Parents

  • Tertiary alcohols
  • Secondary carboxylic acid amides
  • Organopnictogen compounds
  • Organonitrogen compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • N-acyl-amine
  • Tertiary alcohol
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound

    • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability

    • Application

  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers

    • Cellliar locations

  • Extracellliar
  • Membrane

    • 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 Solubility0.0072 mg/mLALOGPS logP4.28ALOGPS logP3.63ChemAxon logS-4.6ALOGPS pKa (Strongest Acidic)8.49ChemAxon pKa (Strongest Basic)4.95ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area52.82 Å2ChemAxon Rotatable Bond Count8ChemAxon Refractivity85.71 m3·mol-1ChemAxon Polarizability32.05 Å3ChemAxon Number of Rings0ChemAxon 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

  • Extracellliar
  • 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

    FDB000722 KNApSAcK ID

    Not Available Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29567 Metagene Link

    HMDB29567 METLIN ID

    Not Available PubChem Compound

    46870578 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: RS-1

    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: 16552723

    Last updated on