<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:14:51 UTC</creation_date>
  <update_date>2015-07-21 06:43:22 UTC</update_date>
  <accession>FDB020181</accession>
  <name>Tannase</name>
  <description>Processing aid for the manuf. of cold-water sol. tea beverages. Hydrolyses digallate to 2 gallate mols.; also hydrolyses ester links in other tannates

In enzymology, a tannase (EC 3.1.1.20) is an enzyme that catalyzes the chemical reaction; Nalidixic acid is a quinolone antibacterial agent for oral administration. Nalidixic acid has marked antibacterial activity against gram-negative bacteria including &lt;i&gt;Enterobacter&lt;/i&gt; species, &lt;i&gt;Escherichia coli&lt;/i&gt;, &lt;i&gt;Morganella Morganii&lt;/i&gt;</description>
  <synonyms>
    <synonym>1-Aethyl-7-methyl-1,8-naphthyridin-4-on-3-karbonsaeure</synonym>
    <synonym>1-Ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate</synonym>
    <synonym>1-Ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid</synonym>
    <synonym>1-Ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one-3-carboxylate</synonym>
    <synonym>1-Ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one-3-carboxylic acid</synonym>
    <synonym>1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylate</synonym>
    <synonym>1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid</synonym>
    <synonym>1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid</synonym>
    <synonym>1,4-dihydro-1-Ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate</synonym>
    <synonym>1,4-dihydro-1-Ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid</synonym>
    <synonym>3-Carboxy-1-ethyl-7-methyl-1,8-naphthidin-4-one</synonym>
    <synonym>3-Carboxy-1-ethyl-7-methyl-1,8-naphthyridin-4-one</synonym>
    <synonym>3374-05-8 (hydrochloride salt, anhydrous)</synonym>
    <synonym>389-08-2 (FREE ACID)</synonym>
    <synonym>Acide nalidixique</synonym>
    <synonym>Acido nalidissico</synonym>
    <synonym>Acido nalidissico [dcit]</synonym>
    <synonym>Acido nalidixico</synonym>
    <synonym>Acidum nalidixicum</synonym>
    <synonym>Betaxina</synonym>
    <synonym>Cybis</synonym>
    <synonym>Dixiben</synonym>
    <synonym>Dixinal</synonym>
    <synonym>E.C.3.1.1.20</synonym>
    <synonym>Eucistin</synonym>
    <synonym>Innoxalon</synonym>
    <synonym>Jicsron</synonym>
    <synonym>Kusnarin</synonym>
    <synonym>Naladixic acid</synonym>
    <synonym>Naldixic acid</synonym>
    <synonym>Nalidic acid</synonym>
    <synonym>Nalidicron</synonym>
    <synonym>Nalidixan</synonym>
    <synonym>Nalidixate</synonym>
    <synonym>Nalidixate sodium</synonym>
    <synonym>Nalidixic acid</synonym>
    <synonym>Nalidixic acid (JP15/USP/INN)</synonym>
    <synonym>Nalidixic acid [usan:inn:ban:jan]</synonym>
    <synonym>NALIDIXIC ACID &amp; CRL8131</synonym>
    <synonym>Nalidixin</synonym>
    <synonym>Nalidixinic acid</synonym>
    <synonym>Nalitucsan</synonym>
    <synonym>Nalix</synonym>
    <synonym>Nalurin</synonym>
    <synonym>Narigix</synonym>
    <synonym>Naxuril</synonym>
    <synonym>Neggram</synonym>
    <synonym>Neggram (TN)</synonym>
    <synonym>Negram</synonym>
    <synonym>Nevigramon</synonym>
    <synonym>Nicelate</synonym>
    <synonym>NIX</synonym>
    <synonym>Nogram</synonym>
    <synonym>Poleon</synonym>
    <synonym>Sicmylon</synonym>
    <synonym>Sodium nalidixic acid, monohydrate</synonym>
    <synonym>Specifen</synonym>
    <synonym>Specifin</synonym>
    <synonym>Tannin acylhydrolase</synonym>
    <synonym>Unaserus</synonym>
    <synonym>Uralgin</synonym>
    <synonym>Uriben</synonym>
    <synonym>Uriclar</synonym>
    <synonym>Urisal</synonym>
    <synonym>Urodixin</synonym>
    <synonym>Uroman</synonym>
    <synonym>Uroneg</synonym>
    <synonym>Uronidix</synonym>
    <synonym>Uropan</synonym>
    <synonym>Wintomylon</synonym>
    <synonym>Wintron</synonym>
  </synonyms>
  <chemical_formula>C12H12N2O3</chemical_formula>
  <average_molecular_weight>232.2353</average_molecular_weight>
  <monisotopic_moleculate_weight>232.08479226</monisotopic_moleculate_weight>
  <iupac_name>1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid</iupac_name>
  <traditional_iupac>nalidixic acid</traditional_iupac>
  <cas_registry_number>389-08-2</cas_registry_number>
  <smiles>CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2</smiles>
  <inchi>InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)</inchi>
  <inchikey>MHWLWQUZZRMNGJ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. Naphthyridine carboxylic acids and derivatives are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group.</description>
    <direct_parent>Naphthyridine carboxylic acids and derivatives</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Diazanaphthalenes</class>
    <sub_class>Naphthyridines</sub_class>
    <molecular_framework>Aromatic heteropolycyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Methylpyridines</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Pyridinecarboxylic acids</alternative_parent>
      <alternative_parent>Vinylogous amides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aromatic heteropolycyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Methylpyridine</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Naphthyridine carboxylic acid</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Pyridine</substituent>
      <substituent>Pyridine carboxylic acid</substituent>
      <substituent>Pyridine carboxylic acid or derivatives</substituent>
      <substituent>Vinylogous amide</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>1,8-naphthyridine derivative</external_descriptor>
      <external_descriptor>4-Quinolones</external_descriptor>
      <external_descriptor>monocarboxylic acid</external_descriptor>
      <external_descriptor>quinolone antibiotic</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state>Solid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.95</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.00</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.30e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>1.01</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>5.95</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>4.68</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>232.2353</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>232.08479226</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C12H12N2O3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>MHWLWQUZZRMNGJ-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>70.5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>62.82</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>23.65</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-1</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>10054</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>40489</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>135247</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>142981</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>106032</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>106033</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>106034</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>172674</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>172675</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>172676</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>374318</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>374667</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>446665</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>446666</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>446667</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>446668</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>446669</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>447262</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>450465</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>450837</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>451303</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2236659</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2236730</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2238774</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2238796</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2240785</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2240926</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2242810</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2243012</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB14917</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id>NIX</het_id>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
