<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4194</id>
  <title>T3D4140</title>
  <common-name>Brevetoxin C</common-name>
  <description> Brevetoxin C (BTX-C), a polyether marine toxin from  dinoflagellate Karnia breve(Ptychodiscus brevis, ir Gymnodinium breve in earlier literature), one of the toxins responsible for 'red tide' massive fish kills. This compound froms a ladder-like-arranged multiple ring structure with an unusual aclein side-chian on one of the terminal rings. Together with ohter congeners, they are known to disrupt neurotransimission by opening sodiium channels.</description>
  <cas>82983-92-4</cas>
  <pubchem-id>56928154</pubchem-id>
  <chemical-formula>C49H69ClO14</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility></solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Brevetoxin C (BTX-C), a polyether marine toxin from  dinoflagellate Karnia breve(Ptychodiscus brevis, ir Gymnodinium breve in earlier literature), one of the toxins responsible for 'red tide' massive fish kills.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:40:09Z</created-at>
  <updated-at type="dateTime">2026-05-21T00:18:44Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>Brevetoxin</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C20015</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <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])OC([H])(CC(=O)CCl)C[C@]([H])(O)[C@]4(C)OC3([H])CC2([H])O[C@]2([H])C[C@]3(C)O[C@]4(C)CCC5([H])OC6([H])C[C@]7(C)OC8([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(C)C1</moldb-smiles>
  <moldb-formula>C49H69ClO14</moldb-formula>
  <moldb-inchi>InChI=1S/C49H69ClO14/c1-24-13-30-35(21-47(5)37(57-30)19-34-44(63-47)25(2)14-42(53)59-34)56-29-10-12-46(4)38(60-43(24)29)20-39-48(6,64-46)22-41-45(3,62-39)11-8-9-28-31(58-41)17-33-32(55-28)18-40-49(7,61-33)36(52)16-27(54-40)15-26(51)23-50/h8-9,14,24,27-41,43-44,52H,10-13,15-23H2,1-7H3/b9-8-/t24-,27?,28-,29?,30+,31?,32+,33?,34+,35?,36+,37-,38+,39-,40-,41-,43-,44?,45+,46-,47+,48+,49+/m1/s1</moldb-inchi>
  <moldb-inchikey>LLWZTLRNRYPFBO-BLKWTHGMSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">917.517</moldb-average-mass>
  <moldb-mono-mass type="decimal">916.437584623</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>30790891</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"/>
  <chemdb-id>CHEM003100</chemdb-id>
  <dsstox-id>DTXSID40879999</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00075436</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>155.89999999999998</moldb-polar-surface-area>
  <moldb-refractivity>230.2133999999999</moldb-refractivity>
  <moldb-polarizability>99.21276030908913</moldb-polarizability>
  <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count>
  <moldb-acceptor-count>13</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>13.835580508872713</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-3.3076614495063765</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>11</moldb-number-of-rings>
  <moldb-alogps-logp>3.62</moldb-alogps-logp>
  <moldb-alogps-logs>-5.45</moldb-alogps-logs>
  <moldb-alogps-solubility>3.26e-03 g/l</moldb-alogps-solubility>
</compound>
