<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:10:26 UTC</creation_date>
  <update_date>2025-11-18 23:40:24 UTC</update_date>
  <accession>FDB012945</accession>
  <name>Conglutinin</name>
  <description>Isolated from bovine serum. Ca2(+)-dependent lectin

Conglutinin is a collectin protein. Conglutinin is found in animal foods.</description>
  <synonyms>
    <synonym>Antibiotic MI 951-65F2</synonym>
    <synonym>De.psi.domycin</synonym>
    <synonym>Depsidomycin</synonym>
  </synonyms>
  <chemical_formula>C38H65N9O9</chemical_formula>
  <average_molecular_weight>791.9776</average_molecular_weight>
  <monisotopic_moleculate_weight>791.490524723</monisotopic_moleculate_weight>
  <iupac_name>2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-(propan-2-yl)-21-oxa-1,4,10,11,14,17,27-heptaazatricyclo[21.4.0.0⁶,¹¹]heptacosan-19-yl]pentanamide</iupac_name>
  <traditional_iupac>N-[13-isopropyl-20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-21-oxa-1,4,10,11,14,17,27-heptaazatricyclo[21.4.0.0⁶,¹¹]heptacosan-19-yl]-2-formamido-3-methylpentanamide</traditional_iupac>
  <cas_registry_number>170834-56-7</cas_registry_number>
  <smiles>CCC(C)C(NC=O)C(=O)NC1C(C)OC(=O)C2CCCNN2C(=O)C(CC(C)C)NC(=O)C2CCCNN2C(=O)C(NC(=O)C(CC(C)C)NC1=O)C(C)C</smiles>
  <inchi>InChI=1S/C38H65N9O9/c1-10-23(8)30(39-19-48)34(51)45-31-24(9)56-38(55)28-14-12-16-41-47(28)36(53)26(18-21(4)5)43-33(50)27-13-11-15-40-46(27)37(54)29(22(6)7)44-32(49)25(17-20(2)3)42-35(31)52/h19-31,40-41H,10-18H2,1-9H3,(H,39,48)(H,42,52)(H,43,50)(H,44,49)(H,45,51)</inchi>
  <inchikey>QCUFYOBGGZSFHY-UHFFFAOYSA-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>Aliphatic heteropolycyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Alpha amino acid amides</alternative_parent>
      <alternative_parent>Alpha amino acid esters</alternative_parent>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Carboxylic acid hydrazides</alternative_parent>
      <alternative_parent>Diazinanes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Isoleucine and derivatives</alternative_parent>
      <alternative_parent>Lactams</alternative_parent>
      <alternative_parent>Lactones</alternative_parent>
      <alternative_parent>Macrolactams</alternative_parent>
      <alternative_parent>Macrolide lactams</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>N-acyl amines</alternative_parent>
      <alternative_parent>N-acyl-alpha amino acids and derivatives</alternative_parent>
      <alternative_parent>N-formyl-alpha amino acids</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>Secondary carboxylic acid amides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1,2-diazinane</substituent>
      <substituent>Aliphatic heteropolycyclic compound</substituent>
      <substituent>Alpha-amino acid amide</substituent>
      <substituent>Alpha-amino acid ester</substituent>
      <substituent>Alpha-amino acid or derivatives</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxamide group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Carboxylic acid hydrazide</substituent>
      <substituent>Cyclic depsipeptide</substituent>
      <substituent>Fatty acyl</substituent>
      <substituent>Fatty amide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Isoleucine or derivatives</substituent>
      <substituent>Lactam</substituent>
      <substituent>Lactone</substituent>
      <substituent>Macrolactam</substituent>
      <substituent>Macrolide lactam</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>N-acyl-alpha amino acid or derivatives</substituent>
      <substituent>N-acyl-amine</substituent>
      <substituent>N-formyl-alpha amino acid or derivatives</substituent>
      <substituent>N-formyl-alpha-amino acid</substituent>
      <substituent>N-substituted-alpha-amino acid</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>Secondary carboxylic acid amide</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.81</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.43</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.97e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>0.69</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>11.57</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>4.34</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-(propan-2-yl)-21-oxa-1,4,10,11,14,17,27-heptaazatricyclo[21.4.0.0⁶,¹¹]heptacosan-19-yl]pentanamide</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>791.9776</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>791.490524723</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCC(C)C(NC=O)C(=O)NC1C(C)OC(=O)C2CCCNN2C(=O)C(CC(C)C)NC(=O)C2CCCNN2C(=O)C(NC(=O)C(CC(C)C)NC1=O)C(C)C</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C38H65N9O9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C38H65N9O9/c1-10-23(8)30(39-19-48)34(51)45-31-24(9)56-38(55)28-14-12-16-41-47(28)36(53)26(18-21(4)5)43-33(50)27-13-11-15-40-46(27)37(54)29(22(6)7)44-32(49)25(17-20(2)3)42-35(31)52/h19-31,40-41H,10-18H2,1-9H3,(H,39,48)(H,42,52)(H,43,50)(H,44,49)(H,45,51)</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>QCUFYOBGGZSFHY-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>236.48</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>224.85</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>85.4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>10</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>10</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>7</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>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>53595</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>53596</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>53597</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>158052</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>158053</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>158054</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3605470</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3605471</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3605472</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3605473</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3605474</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3605475</spectrum_id>
    </spectrum>
  </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>
