<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2020-09-11 15:49:15 UTC</creation_date>
  <update_date>2022-12-13 23:36:26 UTC</update_date>
  <accession>CDB006328</accession>
  <secondary_accessions>
  </secondary_accessions>
  <name>Creatine</name>
  <description/>
  <synonyms>
    <synonym>((Amino(imino)methyl)(methyl)amino)acetic acid</synonym>
    <synonym>(alpha-Methylguanido)acetic acid</synonym>
    <synonym>(N-Methylcarbamimidamido)acetic acid</synonym>
    <synonym>alpha-Methylguanidino acetic acid</synonym>
    <synonym>Creatin</synonym>
    <synonym>Kreatin</synonym>
    <synonym>Methylglycocyamine</synonym>
    <synonym>N-(Aminoiminomethyl)-N-methylglycine</synonym>
    <synonym>N-[(e)-AMINO(imino)methyl]-N-methylglycine</synonym>
    <synonym>N-Amidinosarcosine</synonym>
    <synonym>N-Carbamimidoyl-N-methylglycine</synonym>
    <synonym>N-Methyl-N-guanylglycine</synonym>
    <synonym>((Amino(imino)methyl)(methyl)amino)acetate</synonym>
    <synonym>(a-Methylguanido)acetate</synonym>
    <synonym>(a-Methylguanido)acetic acid</synonym>
    <synonym>(alpha-Methylguanido)acetate</synonym>
    <synonym>(Α-methylguanido)acetate</synonym>
    <synonym>(Α-methylguanido)acetic acid</synonym>
    <synonym>(N-Methylcarbamimidamido)acetate</synonym>
    <synonym>a-Methylguanidino acetate</synonym>
    <synonym>a-Methylguanidino acetic acid</synonym>
    <synonym>alpha-Methylguanidino acetate</synonym>
    <synonym>Α-methylguanidino acetate</synonym>
    <synonym>Α-methylguanidino acetic acid</synonym>
    <synonym>Cosmocair C 100</synonym>
    <synonym>Creatine hydrate</synonym>
    <synonym>Krebiozon</synonym>
    <synonym>Methylguanidoacetate</synonym>
    <synonym>Methylguanidoacetic acid</synonym>
    <synonym>N-(Aminoiminomethyl)-N-methyl-glycine</synonym>
    <synonym>Phosphagen</synonym>
    <synonym>[[Amino(imino)methyl](methyl)amino]acetate</synonym>
    <synonym>[[Amino(imino)methyl](methyl)amino]acetic acid</synonym>
  </synonyms>
  <chemical_formula>C4H9N3O2</chemical_formula>
  <average_molecular_weight>131.1332</average_molecular_weight>
  <monisotopic_molecular_weight>131.069476547</monisotopic_molecular_weight>
  <iupac_name>2-(N-methylcarbamimidamido)acetic acid</iupac_name>
  <traditional_iupac>creatine</traditional_iupac>
  <cas_registry_number/>
  <smiles>CN(CC(O)=O)C(N)=N</smiles>
  <inchi>InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)</inchi>
  <inchikey>CVSVTCORWBXHQV-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.</description>
    <direct_parent>Alpha amino acids and derivatives</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Amino acids, peptides, and analogues</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboximidamides</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Guanidines</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Imines</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alpha-amino acid or derivatives</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboximidamide</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Guanidine</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Imine</substituent>
      <substituent>Monocarboxylic acid or derivatives</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>
    </substituents>
    <external_descriptors>
      <external_descriptor>glycine derivative</external_descriptor>
      <external_descriptor>guanidines</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.59</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.50</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-2.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>3.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>12.43</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-(N-methylcarbamimidamido)acetic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>131.1332</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>131.069476547</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CN(CC(O)=O)C(N)=N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C4H9N3O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>CVSVTCORWBXHQV-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>90.41</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>42.01</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>12.17</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>3</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>
    <property>
      <kind>number_of_rings</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>bioavailability</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rule_of_five</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>ghose_filter</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>veber_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mddr_like_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <kegg_id>C00300</kegg_id>
  <drugbank_id>DB00148</drugbank_id>
  <chemspider_id>566</chemspider_id>
  <foodb_id>FDB005403</foodb_id>
  <pdb_id/>
  <chebi_id>16919</chebi_id>
  <pubchem_compound_id>586</pubchem_compound_id>
  <knapsack_id/>
  <biocyc_id>CREATINE</biocyc_id>
  <wikipedia_id>Creatine</wikipedia_id>
  <phenol_explorer_compound_id/>
  <bigg_id>34543</bigg_id>
  <metlin_id>7</metlin_id>
  <general_references>
  </general_references>
</compound>

