<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-09-21 12:27:31 UTC</creation_date>
  <update_date>2026-09-21 12:28:00 UTC</update_date>
  <accession>FDB116426</accession>
  <name>Iturin A</name>
  <description/>
  <synonyms>
    <synonym>3-[(3S,6R,9R,12S,19S,22R,25S)-6,12,22-tris(2-amino-2-oxo-ethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(9-methyldecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide</synonym>
    <synonym>3-[(3S,6R,9R,12S,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(9-methyldecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide</synonym>
  </synonyms>
  <chemical_formula>C48H74N12O14</chemical_formula>
  <average_molecular_weight/>
  <monisotopic_moleculate_weight/>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number/>
  <smiles/>
  <inchi>InChI=1S/C48H74N12O14/c1-26(2)10-7-5-3-4-6-8-11-28-21-41(67)54-32(22-38(50)64)43(69)56-31(20-27-13-15-29(62)16-14-27)42(68)57-33(23-39(51)65)44(70)55-30(17-18-37(49)63)48(74)60-19-9-12-36(60)47(73)58-34(24-40(52)66)45(71)59-35(25-61)46(72)53-28/h13-16,26,28,30-36,61-62H,3-12,17-25H2,1-2H3,(H2,49,63)(H2,50,64)(H2,51,65)(H2,52,66)(H,53,72)(H,54,67)(H,55,70)(H,56,69)(H,57,68)(H,58,73)(H,59,71)/t28?,30-,31+,32-,33+,34+,35-,36-/m0/s1</inchi>
  <inchikey>RDUGMXONDQDIRN-QZBZMMCASA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.</description>
    <direct_parent>Hybrid peptides</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Peptidomimetics</class>
    <sub_class>Hybrid peptides</sub_class>
    <molecular_framework>Aromatic heteropolycyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>1-hydroxy-2-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>Alpha amino acids and derivatives</alternative_parent>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Benzene and substituted derivatives</alternative_parent>
      <alternative_parent>Beta amino acids and derivatives</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Fatty amides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Lactams</alternative_parent>
      <alternative_parent>Macrolactams</alternative_parent>
      <alternative_parent>Oligopeptides</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Primary carboxylic acid amides</alternative_parent>
      <alternative_parent>Pyrrolidines</alternative_parent>
      <alternative_parent>Secondary carboxylic acid amides</alternative_parent>
      <alternative_parent>Tertiary carboxylic acid amides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>Alcohol</substituent>
      <substituent>Alpha-amino acid or derivatives</substituent>
      <substituent>Alpha-oligopeptide</substituent>
      <substituent>Aromatic heteropolycyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Beta amino acid or derivatives</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxamide group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Cyclic hybrid peptide</substituent>
      <substituent>Fatty acyl</substituent>
      <substituent>Fatty amide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Lactam</substituent>
      <substituent>Macrolactam</substituent>
      <substituent>Monocyclic benzene moiety</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>Phenol</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Primary carboxylic acid amide</substituent>
      <substituent>Pyrrolidine</substituent>
      <substituent>Secondary carboxylic acid amide</substituent>
      <substituent>Tertiary carboxylic acid amide</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>formula</kind>
    <value>C48H74N12O14</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C48H74N12O14/c1-26(2)10-7-5-3-4-6-8-11-28-21-41(67)54-32(22-38(50)64)43(69)56-31(20-27-13-15-29(62)16-14-27)42(68)57-33(23-39(51)65)44(70)55-30(17-18-37(49)63)48(74)60-19-9-12-36(60)47(73)58-34(24-40(52)66)45(71)59-35(25-61)46(72)53-28/h13-16,26,28,30-36,61-62H,3-12,17-25H2,1-2H3,(H2,49,63)(H2,50,64)(H2,51,65)(H2,52,66)(H,53,72)(H,54,67)(H,55,70)(H,56,69)(H,57,68)(H,58,73)(H,59,71)/t28?,30-,31+,32-,33+,34+,35-,36-/m0/s1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>RDUGMXONDQDIRN-QZBZMMCASA-N</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>
