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Tanacetol A

Common Name

Tanacetol A Description

Tanacetol A is found in herbs and spices. Tanacetol A is a constituent of Tanacetum vligare (tansy).Tanacetol A belongs to the family of Sesquiterpenes. These are terpenes with three consecutive isoprene units. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB35722 (Tanacetol A)

Synonyms

Value Source (-)-Tanacetol aHMDB 2-Acetoxy-11-hydroxy-1(10),4(15)-germacradien-5-oneHMDB

Chemical Formlia

C17H26O4 Average Molecliar Weight

294.3859 Monoisotopic Molecliar Weight

294.18310932 IUPAC Name

(1E)-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidene-7-oxocyclodec-1-en-1-yl acetate Traditional Name

(1E)-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidene-7-oxocyclodec-1-en-1-yl acetate CAS Registry Number

86778-06-5 SMILES

CC(=O)OC1=C(C)CCC(CC(=O)C(=C)CC1)C(C)(C)O

InChI Identifier

InChI=1S/C17H26O4/c1-11-7-9-16(21-13(3)18)12(2)6-8-14(10-15(11)19)17(4,5)20/h14,20H,1,6-10H2,2-5H3/b16-12+

InChI Key

IULUGGNZUILXOI-FOWTUZBSSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Prenol lipids Direct Parent

Germacrane sesquiterpenoids Alternative Parents

  • Tertiary alcohols
  • Enol esters
  • Cyclic ketones
  • Monocarboxylic acids and derivatives
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • Germacrane sesquiterpenoid
  • Tertiary alcohol
  • Enol ester
  • Cyclic ketone
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homomonocyclic compound

    • Molecliar Framework

    Aliphatic homomonocyclic 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
  • Nutrient

    • Application

  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers

    • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point98 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.14 mg/mLALOGPS logP2.29ALOGPS logP2.31ChemAxon logS-3.3ALOGPS pKa (Strongest Acidic)15.05ChemAxon pKa (Strongest Basic)-2.8ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area63.6 Å2ChemAxon Rotatable Bond Count3ChemAxon Refractivity83.08 m3·mol-1ChemAxon Polarizability32.68 Å3ChemAxon Number of Rings1ChemAxon 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
  • 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

    FDB014446 KNApSAcK ID

    C00011704 Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB35722 Metagene Link

    HMDB35722 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Auristatin PE

    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: 9148950