<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4904</id>
  <title>T3D4849</title>
  <common-name>Vanillin</common-name>
  <description>Vanillin is the primary component of the extract of the vanilla bean. Synthetic vanillin, instead of natural vanilla extract, is sometimes used as a flavouring agent in foods, beverages, and pharmaceuticals. It is used by the food industry as well as ethylvanillin.Artificial vanilla flavoring is a solution of pure vanillin, usually of synthetic origin. Because of the scarcity and expense of natural vanilla extract, there has long been interest in the synthetic preparation of its predominant component. The first commercial synthesis of vanillin began with the more readily available natural compound eugenol. Today, artificial vanillin is made from either guaiacol or from lignin, a constituent of wood which is a byproduct of the paper industry. (Wiki).</description>
  <cas>121-33-5</cas>
  <pubchem-id>1183</pubchem-id>
  <chemical-formula>C8H8O3</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>81.5 °C</melting-point>
  <boiling-point>285°C (545°F)</boiling-point>
  <density nil="true"/>
  <solubility>11 mg/mL at 25 °C</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity></mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-09-11T05:19:08Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:26:58Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/Vanillin</wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id>C00755</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>18346</chebi-id>
  <biocyc-id>VANILLIN</biocyc-id>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id>V55</pdb-id>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>COC1=C(O)C=CC(C=O)=C1</moldb-smiles>
  <moldb-formula>C8H8O3</moldb-formula>
  <moldb-inchi>InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3</moldb-inchi>
  <moldb-inchikey>InChIKey=MWOOGOJBHIARFG-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">152.1473</moldb-average-mass>
  <moldb-mono-mass type="decimal">152.047344122</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>1.21</logp>
  <hmdb-id>HMDB12308</hmdb-id>
  <chembl-id>CHEMBL13883</chembl-id>
  <chemspider-id>13860434</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference nil="true"/>
  <structure-image-caption nil="true"/>
</compound>
