<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-09-21 14:10:03 UTC</creation_date>
  <update_date>2026-09-21 14:10:03 UTC</update_date>
  <accession>FDB116563</accession>
  <name>Corynebactin</name>
  <description/>
  <synonyms>
    <synonym>N-[2-[[(2R,3S,6R,7S,10R,11S)-7,11-bis[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododec-3-yl]amino]-2-oxo-ethyl]-2,3-dihydroxy-benzamide</synonym>
    <synonym>N-[2-[[(2R,3S,6R,7S,10R,11S)-7,11-bis[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododec-3-yl]amino]-2-oxoethyl]-2,3-dihydroxybenzamide</synonym>
  </synonyms>
  <chemical_formula>C39H42N6O18</chemical_formula>
  <average_molecular_weight>882.789</average_molecular_weight>
  <monisotopic_moleculate_weight>882.255558536</monisotopic_moleculate_weight>
  <iupac_name>N-[(2R,3S,6R,7S,10R,11S)-7,11-bis({2-[(2,3-dihydroxyphenyl)formamido]acetamido})-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododecan-3-yl]-2-[(2,3-dihydroxyphenyl)formamido]acetamide</iupac_name>
  <traditional_iupac>N-[(2R,3S,6R,7S,10R,11S)-7,11-bis({2-[(2,3-dihydroxyphenyl)formamido]acetamido})-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododecan-3-yl]-2-[(2,3-dihydroxyphenyl)formamido]acetamide</traditional_iupac>
  <cas_registry_number/>
  <smiles>C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)C2=CC=CC(O)=C2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)C2=CC=CC(O)=C2O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)C1=CC=CC(O)=C1O</smiles>
  <inchi>InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/t16-,17-,18-,28+,29+,30+/m1/s1</inchi>
  <inchikey>RCQTVEFBFUNTGM-BDVHUIKKSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.</description>
    <direct_parent>Cyclic depsipeptides</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Peptidomimetics</class>
    <sub_class>Depsipeptides</sub_class>
    <molecular_framework>Aromatic heteromonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>1-hydroxy-2-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>1-hydroxy-4-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>Alpha amino acid esters</alternative_parent>
      <alternative_parent>Benzene and substituted derivatives</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboximidic acids</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Catechols</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Lactones</alternative_parent>
      <alternative_parent>Macrolactams</alternative_parent>
      <alternative_parent>Macrolides and analogues</alternative_parent>
      <alternative_parent>N-acyl-alpha amino acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
      <alternative_parent>Propargyl-type 1,3-dipolar organic compounds</alternative_parent>
      <alternative_parent>Tricarboxylic acids and derivatives</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>1-hydroxy-4-unsubstituted benzenoid</substituent>
      <substituent>Alpha-amino acid ester</substituent>
      <substituent>Alpha-amino acid or derivatives</substituent>
      <substituent>Aromatic heteromonocyclic compound</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboximidic acid</substituent>
      <substituent>Carboximidic acid derivative</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Catechol</substituent>
      <substituent>Cyclic depsipeptide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Lactone</substituent>
      <substituent>Macrolactam</substituent>
      <substituent>Macrolide</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>N-acyl-alpha amino acid or derivatives</substituent>
      <substituent>Organic 1,3-dipolar compound</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organoheterocyclic compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Phenol</substituent>
      <substituent>Propargyl-type 1,3-dipolar organic compound</substituent>
      <substituent>Tricarboxylic acid or derivatives</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>catechols</external_descriptor>
      <external_descriptor>crown compound</external_descriptor>
      <external_descriptor>macrocyclic lactone</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.86</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.12</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.73e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>0.2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>7.83</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-6.3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>N-[(2R,3S,6R,7S,10R,11S)-7,11-bis({2-[(2,3-dihydroxyphenyl)formamido]acetamido})-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododecan-3-yl]-2-[(2,3-dihydroxyphenyl)formamido]acetamide</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>882.789</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>882.255558536</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)C2=CC=CC(O)=C2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)C2=CC=CC(O)=C2O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)C1=CC=CC(O)=C1O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C39H42N6O18</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/t16-,17-,18-,28+,29+,30+/m1/s1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>RCQTVEFBFUNTGM-BDVHUIKKSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>374.88</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>209.54</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>85.34</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>12</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>15</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>12</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
