<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">2686</id>
  <title>T3D2645</title>
  <common-name>Brevetoxin</common-name>
  <description>Brevetoxins are cyclic polyether compounds produced naturally by a species of dinoflagellates (Karenia brevis). They are neurotoxins that bind to voltage-gated sodium channels in nerve cells, leading to disruption of normal neurological processes and causing the illness clinically described as neurotoxic shellfish poisoning. (L1112)</description>
  <cas>98112-41-5</cas>
  <pubchem-id>105135</pubchem-id>
  <chemical-formula>C49H68O14</chemical-formula>
  <weight>867.0723</weight>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility></solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure>Injection (sting/bite) (L1815)</route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>Brevetoxins are neurotoxins that bind to voltage-gated sodium channels in nerve cells, leading to disruption of normal neurological processes. (L1112)</mechanism-of-toxicity>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Brevetoxins are cyclic polyether compounds produced naturally by a species of dinoflagellates (Karenia brevis). (L1112)</use-source>
  <min-risk-level nil="true"/>
  <health-effects>Brevetoxins are neurotoxins that cause the illness clinically described as neurotoxic shellfish poisoning. (L1112)</health-effects>
  <symptoms>Brevetoxins are neurotoxins that cause the illness clinically described as neurotoxic shellfish poisoning. Symptoms include vomiting and nausea and a variety of neurologic symptoms such as slurred speech. (L1112)</symptoms>
  <treatment nil="true"/>
  <created-at type="dateTime">2009-07-06T21:35:50Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:25:48Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C16839</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id></chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id>Brevetoxin</stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>[H]\C1=C([H])\[C@@]2([H])O[C@@]3([H])C[C@@]4([H])O[C@]([H])(CC(=C)C=O)C[C@]([H])(O)[C@]4(C)O[C@]3([H])C[C@]2([H])O[C@]2([H])C[C@]3(C)O[C@]4(C)CC[C@]5([H])O[C@]6([H])C[C@]7(C)O[C@]8([H])C(C)=CC(=O)O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])C[C@@]([H])(C)[C@@]5([H])O[C@@]4([H])C[C@@]3([H])O[C@@]2([H])C1</moldb-smiles>
  <moldb-formula>C49H68O14</moldb-formula>
  <moldb-inchi>InChI=1S/C49H68O14/c1-24(23-50)13-27-16-38(51)49(7)42(53-27)18-33-34(61-49)17-32-28(54-33)9-8-10-29-36(56-32)22-48(6)41(57-29)20-40-46(4,63-48)12-11-30-44(60-40)25(2)14-31-37(55-30)21-47(5)39(58-31)19-35-45(62-47)26(3)15-43(52)59-35/h8-9,15,23,25,27-42,44-45,51H,1,10-14,16-22H2,2-7H3/b9-8-/t25-,27-,28-,29+,30+,31+,32+,33+,34-,35+,36-,37-,38+,39-,40+,41-,42-,44-,45-,46-,47+,48+,49+/m1/s1</moldb-inchi>
  <moldb-inchikey>InChIKey=WTXGTTBOKVQBGS-ZOTXBKINSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">881.0558</moldb-average-mass>
  <moldb-mono-mass type="decimal">880.460906884</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL1077122</chembl-id>
  <chemspider-id>24684127</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></synthesis-reference>
  <structure-image-caption nil="true"/>
</compound>
