<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:37 UTC</creation_date>
  <update_date>2018-05-28 23:30:14 UTC</update_date>
  <accession>FDB011396</accession>
  <name>DEAE-cellulose</name>
  <description>It is used as a food additive .</description>
  <synonyms>
    <synonym>2-(Diethylamino)ethyl cellulose</synonym>
    <synonym>Cellulose deae</synonym>
    <synonym>Cellulose, 2-(diethylamino)ethyl ether</synonym>
    <synonym>DEAE-cellulose</synonym>
    <synonym>Deae-sephacel(r)</synonym>
    <synonym>Diethylaminoethyl cellulose</synonym>
    <synonym>Diethylaminoethyl-cellulose</synonym>
    <synonym>Diethylaminoethyl-sephacel(r)</synonym>
  </synonyms>
  <chemical_formula>C12H22O11</chemical_formula>
  <average_molecular_weight>342.2965</average_molecular_weight>
  <monisotopic_moleculate_weight>342.116211546</monisotopic_moleculate_weight>
  <iupac_name>(6S)-2-(hydroxymethyl)-6-{[(3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol</iupac_name>
  <traditional_iupac>(6S)-2-(hydroxymethyl)-6-{[(3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol</traditional_iupac>
  <cas_registry_number>9013-34-7</cas_registry_number>
  <smiles>OCC1O[C@@H](O[C@H]2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O</smiles>
  <inchi>InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4?,5?,6?,7?,8?,9?,10-,11?,12+/m1/s1</inchi>
  <inchikey>GUBGYTABKSRVRQ-WFVLMXAXSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.</description>
    <direct_parent>O-glycosyl compounds</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Carbohydrates and carbohydrate conjugates</sub_class>
    <molecular_framework>Aliphatic heteromonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Acetals</alternative_parent>
      <alternative_parent>Disaccharides</alternative_parent>
      <alternative_parent>Hemiacetals</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
      <alternative_parent>Oxanes</alternative_parent>
      <alternative_parent>Polyols</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Secondary alcohols</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Acetal</substituent>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic heteromonocyclic compound</substituent>
      <substituent>Disaccharide</substituent>
      <substituent>Hemiacetal</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>O-glycosyl compound</substituent>
      <substituent>Organoheterocyclic compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Oxane</substituent>
      <substituent>Polyol</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Secondary alcohol</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-3.01</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.23</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>5.86e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-4.7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>11.25</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>(6S)-2-(hydroxymethyl)-6-{[(3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>342.2965</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>342.116211546</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>OCC1O[C@@H](O[C@H]2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C12H22O11</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4?,5?,6?,7?,8?,9?,10-,11?,12+/m1/s1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>GUBGYTABKSRVRQ-WFVLMXAXSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>189.53</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>68.34</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>31.42</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>11</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>8</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::CMs</type>
      <spectrum_id>17963</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>43267</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>148582</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>148584</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>148587</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>148589</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>148590</spectrum_id>
    </spectrum>
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      <type>Specdb::CMs</type>
      <spectrum_id>148593</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>148594</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>148597</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>148598</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>148600</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>148602</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>148604</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>148608</spectrum_id>
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      <type>Specdb::CMs</type>
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    <spectrum>
      <type>Specdb::CMs</type>
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      <type>Specdb::CMs</type>
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      <type>Specdb::CMs</type>
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      <type>Specdb::CMs</type>
      <spectrum_id>148622</spectrum_id>
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      <type>Specdb::CMs</type>
      <spectrum_id>148624</spectrum_id>
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      <type>Specdb::CMs</type>
      <spectrum_id>148626</spectrum_id>
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      <type>Specdb::MsMs</type>
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      <type>Specdb::MsMs</type>
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      <type>Specdb::MsMs</type>
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      <type>Specdb::NmrOneD</type>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>119517</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB33368</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce31f65d38&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f65b80&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f659c8&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f65810&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f65658&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f654a0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f652e8&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f65130&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f64f78&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f64dc0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f64c08&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f64a50&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f64898&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f646e0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f64528&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f64370&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f641b8&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f63fb0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f63df8&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31f63c18&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
