<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:45 UTC</creation_date>
  <update_date>2019-11-26 03:05:11 UTC</update_date>
  <accession>FDB011652</accession>
  <name>Galactosyl erythro-5-hydroxy-L-lysine</name>
  <description>Component of collagen

Galactosylhydroxylysine is released during bone resorption and elevated in subjects with metabolic bone loss. Galactosylhydroxylysine is a sensitive and specific marker of bone resorption. (PMID 10222355). Galactosyl erythro-5-hydroxy-L-lysine is found in animal foods.</description>
  <synonyms>
    <synonym>(2S,5R)-2,6-Diamino-5-hydroxyhexanoic acid b-D-galactopyranoside</synonym>
    <synonym>(2S,5R)-2,6-Diamino-5-hydroxyhexanoic acid b-D-galactoside</synonym>
    <synonym>5-(beta-d-Galactopyranosyloxy)-L-Lysine</synonym>
    <synonym>5-(beta-delta-Galactopyranosyloxy)-L-Lysine</synonym>
    <synonym>5-O-beta-D-Galactopyranosylhydroxy-L-lysine</synonym>
    <synonym>5-O-beta-delta-Galactopyranosylhydroxy-L-lysine</synonym>
    <synonym>beta-1-Galactosyl-O-hydroxylysine</synonym>
    <synonym>Galactopyranosylhydroxy-L-lysine</synonym>
    <synonym>Galactosyl erythro-5-hydroxy-L-lysine</synonym>
    <synonym>Galactosyl-delta-hydroxylysine</synonym>
    <synonym>Galactosylhydroxylysine</synonym>
    <synonym>Hydroxylysine-galactose</synonym>
    <synonym>L-5-(beta-D-Galactopyranosyloxy)-lysine</synonym>
    <synonym>L-5-(beta-delta-Galactopyranosyloxy)-lysine</synonym>
    <synonym>O-beta-d-Galactopyranosylhydroxy-L-lysine</synonym>
    <synonym>O-beta-delta-Galactopyranosylhydroxy-L-lysine</synonym>
    <synonym>Procollagen (5-galactosyloxy)-L-lysine</synonym>
  </synonyms>
  <chemical_formula>C12H24N2O8</chemical_formula>
  <average_molecular_weight>324.3276</average_molecular_weight>
  <monisotopic_moleculate_weight>324.153265754</monisotopic_moleculate_weight>
  <iupac_name>2,6-diamino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid</iupac_name>
  <traditional_iupac>2,6-diamino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid</traditional_iupac>
  <cas_registry_number>32448-36-5</cas_registry_number>
  <smiles>NCC(CCC(N)C(O)=O)OC1OC(CO)C(O)C(O)C1O</smiles>
  <inchi>InChI=1S/C12H24N2O8/c13-3-5(1-2-6(14)11(19)20)21-12-10(18)9(17)8(16)7(4-15)22-12/h5-10,12,15-18H,1-4,13-14H2,(H,19,20)</inchi>
  <inchikey>OWGKYELXGFKIHH-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.</description>
    <direct_parent>Anisoles</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Phenol ethers</class>
    <sub_class>Anisoles</sub_class>
    <molecular_framework>Aromatic heteromonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Alkyl aryl ethers</alternative_parent>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Dicarboximides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Methoxybenzenes</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Phenoxy compounds</alternative_parent>
      <alternative_parent>Thiazolidinediones</alternative_parent>
      <alternative_parent>Thiocarbamic acid derivatives</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alkyl aryl ether</substituent>
      <substituent>Anisole</substituent>
      <substituent>Aromatic heteromonocyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Dicarboximide</substituent>
      <substituent>Ether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Methoxybenzene</substituent>
      <substituent>Monocyclic benzene moiety</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>Phenoxy compound</substituent>
      <substituent>Thiazolidine</substituent>
      <substituent>Thiazolidinedione</substituent>
      <substituent>Thiocarbamic acid derivative</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state>Solid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-3.70</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.73</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.04e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>257.0 oC</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-6.3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>1.85</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>9.8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>2,6-diamino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>324.3276</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>324.153265754</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>NCC(CCC(N)C(O)=O)OC1OC(CO)C(O)C(O)C1O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C12H24N2O8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C12H24N2O8/c13-3-5(1-2-6(14)11(19)20)21-12-10(18)9(17)8(16)7(4-15)22-12/h5-10,12,15-18H,1-4,13-14H2,(H,19,20)</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>OWGKYELXGFKIHH-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>188.72</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>71.58</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>31.86</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>8</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>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
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      <type>Specdb::MsMs</type>
      <spectrum_id>1022654</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
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    <spectrum>
      <type>Specdb::MsMs</type>
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      <type>Specdb::MsMs</type>
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    <spectrum>
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    <spectrum>
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    <spectrum>
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      <type>Specdb::NmrOneD</type>
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      <type>Specdb::CMs</type>
      <spectrum_id>820194</spectrum_id>
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  </spectra>
  <hmdb_id>HMDB00600</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:0x000055ce316f6c38&gt;</reference>
    <reference>#&lt;Reference:0x000055ce316f6918&gt;</reference>
    <reference>#&lt;Reference:0x000055ce316f6710&gt;</reference>
    <reference>#&lt;Reference:0x000055ce316f64e0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce316f6288&gt;</reference>
    <reference>#&lt;Reference:0x000055ce316f60a8&gt;</reference>
    <reference>#&lt;Reference:0x000055ce316f5e00&gt;</reference>
    <reference>#&lt;Reference:0x000055ce316f5b30&gt;</reference>
    <reference>#&lt;Reference:0x000055ce316f5928&gt;</reference>
    <reference>#&lt;Reference:0x000055ce316f5770&gt;</reference>
    <reference>#&lt;Reference:0x000055ce316f5568&gt;</reference>
    <reference>#&lt;Reference:0x000055ce316f5360&gt;</reference>
    <reference>#&lt;Reference:0x000055ce316f51a8&gt;</reference>
    <reference>#&lt;Reference:0x000055ce316f4fc8&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
