<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-08-30 10:54:29 UTC</creation_date>
  <update_date>2026-08-30 10:54:29 UTC</update_date>
  <accession/>
  <common_name>Methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate</common_name>
  <class>SmallMolecule</class>
  <description>Methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate is a chemical compound with the formula C22H18O8. It has an average molecular weight of 410.40 g/mol.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C22H18O8</chemical_formula>
  <average_molecular_weight/>
  <monisotopic_moleculate_weight>410.1001675</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number/>
  <smiles>CCC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O</smiles>
  <inchi>InChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3</inchi>
  <inchikey>IDEZUESUWKFILV-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom/>
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    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <molecular_framework/>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>2.5</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>mono_mass</kind>
      <value>410.1001675</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C22H18O8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>IDEZUESUWKFILV-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bd0147db0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>53297359</pubchem_compound_id>
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  <wikipidia/>
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</compound>
