<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>2.0</version>
  <creation_date>2015-06-08 16:00:02 -0600</creation_date>
  <update_date>2015-09-14 16:46:25 -0600</update_date>
  <accession>ECMDB23878</accession>
  <m2m_id>M2MDB005597</m2m_id>
  <name>tRNA(Ala)</name>
  <description>NULL</description>
  <synonyms>
    <synonym>(1,4)-b-Xylobiose</synonym>
    <synonym>(1,4)-beta-Xylobiose</synonym>
    <synonym>(1,4)-β-xylobiose</synonym>
    <synonym>(Xyl)2</synonym>
    <synonym>1,4-b-Xylobiose</synonym>
    <synonym>1,4-beta-Xylobiose</synonym>
    <synonym>1,4-β-xylobiose</synonym>
    <synonym>4-O-b-D-Xylopyranosyl-D-xylopyranose</synonym>
    <synonym>4-O-b-D-Xylopyranosyl-D-xylose</synonym>
    <synonym>4-O-beta-D-Xylopyranosyl-D-xylopyranose</synonym>
    <synonym>4-O-beta-D-Xylopyranosyl-D-xylose</synonym>
    <synonym>4-O-β-D-xylopyranosyl-D-xylopyranose</synonym>
    <synonym>4-O-β-D-xylopyranosyl-D-xylose</synonym>
    <synonym>b-D-Xyl-(1-&gt;4)-D-xyl</synonym>
    <synonym>b-D-Xylp-(1-&gt;4)-D-xylp</synonym>
    <synonym>beta-D-Xyl-(1-&gt;4)-D-xyl</synonym>
    <synonym>beta-D-Xylp-(1-&gt;4)-D-xylp</synonym>
    <synonym>Xylbeta(1,4)xyl</synonym>
    <synonym>Xylbeta(1-&gt;4)xyl</synonym>
    <synonym>β-D-xyl-(1-&gt;4)-D-xyl</synonym>
    <synonym>β-D-xylp-(1-&gt;4)-D-xylp</synonym>
  </synonyms>
  <chemical_formula>C10H18O9</chemical_formula>
  <average_molecular_weight>282.245</average_molecular_weight>
  <monisotopic_moleculate_weight>282.09508216</monisotopic_moleculate_weight>
  <iupac_name>(3R,4R,5R)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2,3,4-triol</iupac_name>
  <traditional_iupac>(3R,4R,5R)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2,3,4-triol</traditional_iupac>
  <cas_registry_number/>
  <smiles>O[C@@H]1CO[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles>
  <inchi>InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1</inchi>
  <inchikey>LGQKSQQRKHFMLI-WSNPFVOISA-N</inchikey>
  <state/>
  <cellular_locations>
  </cellular_locations>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-3.02</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.35</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.27e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-3.4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>11.27</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-3.5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>(3R,4R,5R)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2,3,4-triol</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>282.245</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>282.09508216</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>O[C@@H]1CO[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C10H18O9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>LGQKSQQRKHFMLI-WSNPFVOISA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>149.07</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>56.41</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>25.75</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>6</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>
    <pathway>
      <name>Aminoacyl-tRNA biosynthesis</name>
      <description/>
      <pathwhiz_id/>
      <kegg_map_id>ec00970</kegg_map_id>
      <subject/>
    </pathway>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>1085445</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>26837</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>26838</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>26839</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>33395</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>33396</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>33397</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id>C01635</kegg_id>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <foodb_id/>
  <general_references>
  </general_references>
  <synthesis_reference/>
  <msds_url/>
  <enzymes>
    <enzyme>
      <name>Alanyl-tRNA synthetase</name>
      <uniprot_id>P00957</uniprot_id>
      <uniprot_name>SYA_ECOLI</uniprot_name>
      <gene_name>alaS</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P00957.xml</protein_url>
    </enzyme>
  </enzymes>
  <transporters>
  </transporters>
  <reactions>
    <reaction_text>Adenosine triphosphate + L-Alanine + tRNA(Ala) + tRNA(Ala) &lt;&gt; Adenosine monophosphate + Pyrophosphate + L-Alanyl-tRNA + L-Alanyl-tRNA</reaction_text>
    <kegg_reaction_id>R03038</kegg_reaction_id>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>Adenosine triphosphate + L-Alanine + tRNA(Ala) &lt;&gt; Adenosine monophosphate + Pyrophosphate + L-Alanyl-tRNA</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>Adenosine triphosphate + L-Alanine + tRNA(Ala) &lt;&gt; Adenosine monophosphate + Pyrophosphate + L-Alanyl-tRNA</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
  </reactions>
  <concentrations>
  </concentrations>
</compound>
