Posted inUncategorized

3,6-Ditigloyloxytropan-7-ol

July 21, 2017
Common Name

3,6-Ditigloyloxytropan-7-ol Description

3,6-Ditigloyloxytropan-7-ol is found in fruits. 3,6-Ditigloyloxytropan-7-ol is an alkaloid present in Cyphomandra betacea (tree tomato) 3,6-Ditigloyloxytropan-7-ol belongs to the family of Tropanes. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29325 (3,6-Ditigloyloxytropan-7-ol)

Synonyms

Not Available Chemical Formlia

C18H27NO5 Average Molecliar Weight

337.4107 Monoisotopic Molecliar Weight

337.188922979 IUPAC Name

7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate Traditional Name

7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate CAS Registry Number

7159-86-6 SMILES

CC=C(/C)C(=O)OC1C(O)C2CC(CC1N2C)OC(=O)C(C)=CC

InChI Identifier

InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+

InChI Key

FRQMNJFBOJQRAQ-JMQWPVDRSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Kingdom

Chemical entities Super Class

Organic compounds Class

Alkaloids and derivatives Sub Class

Tropane alkaloids Direct Parent

Tropane alkaloids Alternative Parents

  • Fatty acid esters
  • Piperidines
  • N-alkylpyrrolidines
  • Dicarboxylic acids and derivatives
  • Enoate esters
  • Trialkylamines
  • Secondary alcohols
  • Cyclic alcohols and derivatives
  • Amino acids and derivatives
  • 1,2-aminoalcohols
  • Azacyclic compounds
  • Organopnictogen compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Tropane alkaloid
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Piperidine
  • Fatty acyl
  • N-alkylpyrrolidine
  • Cyclic alcohol
  • Pyrrolidine
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • 1,2-aminoalcohol
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Secondary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Alcohol
  • 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

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point215 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility3.97 mg/mLALOGPS logP2.07ALOGPS logP2.62ChemAxon logS-1.9ALOGPS pKa (Strongest Acidic)13.53ChemAxon pKa (Strongest Basic)7.71ChemAxon Physiological Charge1ChemAxon Hydrogen Acceptor Count4ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area76.07 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity90.67 m3·mol-1ChemAxon Polarizability37.05 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

    FDB000386 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

    HMDB29325 Metagene Link

    HMDB29325 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: JNJ16259685

    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: 9046352

    Last updated on
    Posted inUncategorized

    3,6-Ditigloyloxytropan-7-ol

    July 21, 2017
    Common Name

    3,6-Ditigloyloxytropan-7-ol Description

    3,6-Ditigloyloxytropan-7-ol is found in fruits. 3,6-Ditigloyloxytropan-7-ol is an alkaloid present in Cyphomandra betacea (tree tomato) 3,6-Ditigloyloxytropan-7-ol belongs to the family of Tropanes. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Structure

    MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

    Structure for HMDB29325 (3,6-Ditigloyloxytropan-7-ol)

    Synonyms

    Not Available Chemical Formlia

    C18H27NO5 Average Molecliar Weight

    337.4107 Monoisotopic Molecliar Weight

    337.188922979 IUPAC Name

    7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate Traditional Name

    7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate CAS Registry Number

    7159-86-6 SMILES

    CC=C(/C)C(=O)OC1C(O)C2CC(CC1N2C)OC(=O)C(C)=CC

    InChI Identifier

    InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+

    InChI Key

    FRQMNJFBOJQRAQ-JMQWPVDRSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Alkaloids and derivatives Sub Class

    Tropane alkaloids Direct Parent

    Tropane alkaloids Alternative Parents

  • Fatty acid esters
  • Piperidines
  • N-alkylpyrrolidines
  • Dicarboxylic acids and derivatives
  • Enoate esters
  • Trialkylamines
  • Secondary alcohols
  • Cyclic alcohols and derivatives
  • Amino acids and derivatives
  • 1,2-aminoalcohols
  • Azacyclic compounds
  • Organopnictogen compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Tropane alkaloid
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Piperidine
  • Fatty acyl
  • N-alkylpyrrolidine
  • Cyclic alcohol
  • Pyrrolidine
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • 1,2-aminoalcohol
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Secondary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Alcohol
  • 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

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point215 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility3.97 mg/mLALOGPS logP2.07ALOGPS logP2.62ChemAxon logS-1.9ALOGPS pKa (Strongest Acidic)13.53ChemAxon pKa (Strongest Basic)7.71ChemAxon Physiological Charge1ChemAxon Hydrogen Acceptor Count4ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area76.07 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity90.67 m3·mol-1ChemAxon Polarizability37.05 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

    FDB000386 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

    HMDB29325 Metagene Link

    HMDB29325 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: JNJ16259685

    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: 9046352

    Last updated on