<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>2.0</version>
  <creation_date>2012-07-30 14:55:29 -0600</creation_date>
  <update_date>2015-06-03 17:21:14 -0600</update_date>
  <accession>ECMDB21361</accession>
  <m2m_id>M2MDB001757</m2m_id>
  <name>tetradecanoate (n-C14:0)</name>
  <description>Tetradecanoate (n-c14:0) belongs to the class of Straight Chain Fatty Acids. These are fatty acids with a straight aliphatic chain. (inferred from compound structure)</description>
  <synonyms>
    <synonym>Tetradecanoic acid (N-C14:0)</synonym>
  </synonyms>
  <chemical_formula>C14H27O2</chemical_formula>
  <average_molecular_weight>227.363</average_molecular_weight>
  <monisotopic_moleculate_weight>227.201105108</monisotopic_moleculate_weight>
  <iupac_name>tetradecanoate</iupac_name>
  <traditional_iupac>myristate</traditional_iupac>
  <cas_registry_number/>
  <smiles>CCCCCCCCCCCCCC([O-])=O</smiles>
  <inchi>InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1</inchi>
  <inchikey>TUNFSRHWOTWDNC-UHFFFAOYSA-M</inchikey>
  <state/>
  <cellular_locations>
    <cellular_location>Membrane</cellular_location>
  </cellular_locations>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>6.22</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-5.62</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>5.84e-04 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>5.37</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>4.95</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>tetradecanoate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>227.363</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>227.201105108</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCCCCCCCCCCCCC([O-])=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C14H27O2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>TUNFSRHWOTWDNC-UHFFFAOYSA-M</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>40.13</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>78.72</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>29.63</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>12</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>-1</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>28271</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>28272</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>28273</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>34829</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>34830</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>34831</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id></biocyc_id>
  <het_id/>
  <wikipidia/>
  <foodb_id/>
  <general_references>
    <reference>
      <reference_text>Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A</reference_text>
      <pubmed_id/>
    </reference>
  </general_references>
  <synthesis_reference/>
  <msds_url/>
  <enzymes>
    <enzyme>
      <name>Lysophospholipase L2</name>
      <uniprot_id>P07000</uniprot_id>
      <uniprot_name>PLDB_ECOLI</uniprot_name>
      <gene_name>pldB</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P07000.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Phospholipase A1</name>
      <uniprot_id>P0A921</uniprot_id>
      <uniprot_name>PA1_ECOLI</uniprot_name>
      <gene_name>pldA</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P0A921.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Acylphosphatase</name>
      <uniprot_id>P0AB65</uniprot_id>
      <uniprot_name>ACYP_ECOLI</uniprot_name>
      <gene_name>yccX</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P0AB65.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Acyl-CoA thioesterase I</name>
      <uniprot_id>P0ADA1</uniprot_id>
      <uniprot_name>TESA_ECOLI</uniprot_name>
      <gene_name>tesA</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P0ADA1.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Acyl carrier protein phosphodiesterase</name>
      <uniprot_id>P21515</uniprot_id>
      <uniprot_name>ACPH_ECOLI</uniprot_name>
      <gene_name>acpH</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P21515.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Bifunctional protein aas</name>
      <uniprot_id>P31119</uniprot_id>
      <uniprot_name>AAS_ECOLI</uniprot_name>
      <gene_name>aas</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P31119.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Long-chain-fatty-acid--CoA ligase</name>
      <uniprot_id>P69451</uniprot_id>
      <uniprot_name>LCFA_ECOLI</uniprot_name>
      <gene_name>fadD</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P69451.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Short-chain-fatty-acid--CoA ligase</name>
      <uniprot_id>P38135</uniprot_id>
      <uniprot_name>FADK_ECOLI</uniprot_name>
      <gene_name>fadK</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P38135.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Acyl-CoA thioesterase 2</name>
      <uniprot_id>P0AGG2</uniprot_id>
      <uniprot_name>TESB_ECOLI</uniprot_name>
      <gene_name>tesB</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P0AGG2.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Acyl carrier protein</name>
      <uniprot_id>P0A6A8</uniprot_id>
      <uniprot_name>ACP_ECOLI</uniprot_name>
      <gene_name>acpP</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P0A6A8.xml</protein_url>
    </enzyme>
  </enzymes>
  <transporters>
    <enzyme>
      <name>Long-chain fatty acid transport protein</name>
      <uniprot_id>P10384</uniprot_id>
      <uniprot_name>FADL_ECOLI</uniprot_name>
      <gene_name>fadL</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P10384.xml</protein_url>
    </enzyme>
  </transporters>
  <reactions>
    <reaction_text>Adenosine triphosphate + Coenzyme A + Hydrogen ion + tetradecanoate (n-C14:0) &gt; Adenosine monophosphate + Hydrogen ion + Pyrophosphate + Tetradecanoyl-CoA</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>acyl carrier protein + Adenosine triphosphate + tetradecanoate (n-C14:0) &gt; Adenosine monophosphate + Myristoyl-ACP (n-C14:0ACP) + Pyrophosphate</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>Water + Myristoyl-ACP (n-C14:0ACP) &gt; acyl carrier protein + Hydrogen ion + tetradecanoate (n-C14:0)</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>Water + Tetradecanoyl-CoA &gt; Coenzyme A + Hydrogen ion + tetradecanoate (n-C14:0)</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>1-Acyl-sn-glycero-3-phosphoethanolamine (N-C14:0) + Water &gt; Glycerylphosphorylethanolamine + Hydrogen ion + tetradecanoate (n-C14:0)</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>1-Acyl-sn-glycero-3-phosphoglycerol (N-C14:0) + Water &gt; Glycerophosphoglycerol + Hydrogen ion + tetradecanoate (n-C14:0)</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>1-Tetradecanoyl-sn-glycerol 3-phosphate + Water &gt; Glycerol 3-phosphate + Hydrogen ion + tetradecanoate (n-C14:0)</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>Water + Tetradecanoyl-phosphate (n-C14:0) &gt;2 Hydrogen ion + Phosphate + tetradecanoate (n-C14:0)</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>2-Acyl-sn-glycero-3-phosphoethanolamine (N-C14:0) + Adenosine triphosphate + tetradecanoate (n-C14:0) &gt; Adenosine monophosphate + PE(14:0/14:0) + Pyrophosphate</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>2-Acyl-sn-glycero-3-phosphoglycerol (N-C14:0) + Adenosine triphosphate + tetradecanoate (n-C14:0) &gt; Adenosine monophosphate + PG(14:0/14:0) + Pyrophosphate</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>Water + PA(16:0/16:0) &gt; 1-Tetradecanoyl-sn-glycerol 3-phosphate + Hydrogen ion + tetradecanoate (n-C14:0)</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>Water + PA(16:0/16:0) &gt; 2-tetradecanoyl-sn-glycerol 3-phosphate + tetradecanoate (n-C14:0)</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>Water + PE(14:0/14:0) &gt; 1-Acyl-sn-glycero-3-phosphoethanolamine (N-C14:0) + Hydrogen ion + tetradecanoate (n-C14:0)</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>Water + PE(14:0/14:0) &gt; 2-Acyl-sn-glycero-3-phosphoethanolamine (N-C14:0) + Hydrogen ion + tetradecanoate (n-C14:0)</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>Water + PG(14:0/14:0) &gt; 1-Acyl-sn-glycero-3-phosphoglycerol (N-C14:0) + Hydrogen ion + tetradecanoate (n-C14:0)</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>Water + PG(14:0/14:0) &gt; 2-Acyl-sn-glycero-3-phosphoglycerol (N-C14:0) + Hydrogen ion + tetradecanoate (n-C14:0)</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>2-Acyl-sn-glycero-3-phosphoethanolamine (N-C14:0) + Water &gt; Glycerylphosphorylethanolamine + Hydrogen ion + tetradecanoate (n-C14:0)</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>2-Acyl-sn-glycero-3-phosphoglycerol (N-C14:0) + Water &gt; Glycerophosphoglycerol + Hydrogen ion + tetradecanoate (n-C14:0)</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>2-tetradecanoyl-sn-glycerol 3-phosphate + Water &gt; Glycerol 3-phosphate +2 Hydrogen ion + tetradecanoate (n-C14:0)</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
  </reactions>
  <concentrations>
  </concentrations>
</compound>
