<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-09-30 23:20:42 UTC</creation_date>
  <update_date>2020-05-21 16:28:57 UTC</update_date>
  <accession>BMDB0006235</accession>
  <secondary_accessions>
    <accession>BMDB06235</accession>
  </secondary_accessions>
  <name>1D-Myo-inositol 3,4-bisphosphate</name>
  <description>1D-Myo-1d-myo-inositol 3,4-bisphosphate belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. 1D-Myo-1d-myo-inositol 3,4-bisphosphate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1D-Myo-1d-myo-inositol 3,4-bisphosphate exists in all eukaryotes, ranging from yeast to humans. 1D-Myo-1d-myo-inositol 3,4-bisphosphate participates in a number of enzymatic reactions, within cattle. In particular, 1D-Myo-1d-myo-inositol 3,4-bisphosphate can be biosynthesized from inositol 1,3,4-trisphosphate through the action of the enzyme inositol polyphosphate 1-phosphatase. Furthermore, 1D-Myo-1d-myo-inositol 3,4-bisphosphate can be converted into 1D-myo-inositol 3-phosphate through its interaction with the enzyme type i 1d-myo-inositol 3,4-bisphosphate 4-phosphatase. Furthermore, 1D-Myo-1d-myo-inositol 3,4-bisphosphate can be converted into 1D-myo-inositol 3-phosphate through the action of the enzyme type i 1d-myo-inositol 3,4-bisphosphate 4-phosphatase. Finally, 1D-Myo-1d-myo-inositol 3,4-bisphosphate can be biosynthesized from 1D-myo-inositol 1,3,4,6-tetrakisphosphate; which is catalyzed by the enzyme inositol polyphosphate 1-phosphatase. In cattle, 111d-myo-1d-myo-inositol 3,4-bisphosphate is involved in a couple of metabolic pathways, which include the inositol phosphate metabolism pathway and the inositol metabolism pathway.</description>
  <synonyms>
    <synonym>Inositol 3,4-bisphosphate</synonym>
    <synonym>1D-Myo-inositol 3,4-bisphosphate</synonym>
    <synonym>Inositol 3,4-bisphosphoric acid</synonym>
    <synonym>1D-Myo-inositol 3,4-bisphosphoric acid</synonym>
    <synonym>D-Myo-inositol 3,4-bisphosphoric acid</synonym>
    <synonym>Myo-inositol 1,2-bisphosphate</synonym>
    <synonym>Inositol 1,2-bisphosphate</synonym>
    <synonym>Inositol 3,4-diphosphate</synonym>
    <synonym>D-myo-Inositol 3,4-bisphosphate</synonym>
    <synonym>1D-myo-Inositol 3,4-bis(dihydrogen phosphate)</synonym>
    <synonym>1D-myo-Inositol 3,4-diphosphate</synonym>
    <synonym>D-myo-Inositol 3,4-diphosphate</synonym>
    <synonym>Ins(3,4)P2</synonym>
  </synonyms>
  <chemical_formula>C6H14O12P2</chemical_formula>
  <average_molecular_weight>340.1157</average_molecular_weight>
  <monisotopic_moleculate_weight>339.996048936</monisotopic_moleculate_weight>
  <iupac_name>{[(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid</iupac_name>
  <traditional_iupac>[(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid</traditional_iupac>
  <cas_registry_number>69256-53-7</cas_registry_number>
  <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O</smiles>
  <inchi>InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1</inchi>
  <inchikey>MCKAJXMRULSUKI-CNWJWELYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.</description>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Alcohols and polyols</sub_class>
    <direct_parent>Inositol phosphates</direct_parent>
    <alternative_parents>
      <alternative_parent>Cyclohexanols</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monoalkyl phosphates</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Polyols</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic homomonocyclic compound</substituent>
      <substituent>Alkyl phosphate</substituent>
      <substituent>Cyclohexanol</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Inositol phosphate</substituent>
      <substituent>Monoalkyl phosphate</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic phosphoric acid derivative</substituent>
      <substituent>Phosphoric acid ester</substituent>
      <substituent>Polyol</substituent>
      <substituent>Secondary alcohol</substituent>
    </substituents>
    <molecular_framework>Aliphatic homomonocyclic compounds</molecular_framework>
    <external_descriptors>
      <external_descriptor>myo-inositol bisphosphate</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state>Solid</state>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.31</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.16</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>0.66</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-3.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>{[(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>340.1157</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>339.996048936</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H14O12P2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>MCKAJXMRULSUKI-CNWJWELYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>214.44</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>57.52</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>25.03</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>10</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>-4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>number_of_rings</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>bioavailability</kind>
      <value>0</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>
  <pathways>
    <pathway>
      <name>Inositol Metabolism</name>
      <smpdb_id>SMP0087242</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Inositol Phosphate Metabolism</name>
      <smpdb_id>SMP0087256</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>2610</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>38976</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>130660</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>138394</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67912</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67913</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67914</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67915</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67916</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67917</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67918</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67919</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67920</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67921</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67922</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67923</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67924</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67925</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67926</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67927</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67928</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67929</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67930</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>67931</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>182679</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>182680</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>182681</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>183027</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>183028</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>183029</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2843750</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2843751</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2843752</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2861317</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2861318</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2861319</spectrum_id>
    </spectrum>
  </spectra>
  <normal_concentrations>
  </normal_concentrations>
  <foodb_id>FDB023852</foodb_id>
  <kegg_id>C04063</kegg_id>
  <drugbank_id/>
  <chemspider_id>389196</chemspider_id>
  <pubchem_compound_id>440211</pubchem_compound_id>
  <knapsack_id/>
  <chebi_id>28858</chebi_id>
  <pdbe_id/>
  <meta_cyc_id>D-MYO-INOSITOL-34-BISPHOSPHATE</meta_cyc_id>
  <phenol_explorer_compound_id/>
  <bigg_id>43066</bigg_id>
  <wikipedia_id/>
  <metlin_id/>
  <synthesis_reference/>
  <general_references>
  </general_references>
  <protein_associations>
    <protein>
      <protein_accession>BMDBP00461</protein_accession>
      <name>Inositol polyphosphate 1-phosphatase</name>
      <uniprot_id>P21327</uniprot_id>
      <gene_name>INPP1</gene_name>
      <protein_type>Enzyme</protein_type>
    </protein>
    <protein>
      <protein_accession>BMDBP02950</protein_accession>
      <name>Inositol polyphosphate-4-phosphatase type I A</name>
      <uniprot_id>E1B820</uniprot_id>
      <gene_name>INPP4A</gene_name>
      <protein_type>Enzyme</protein_type>
    </protein>
  </protein_associations>
</metabolite>
