<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4195</id>
  <title>T3D4141</title>
  <common-name>Hemibrevetoxin B</common-name>
  <description>Hemibrevetoxin B belongs to a structurally unique family of marine neurotoxins isolated from the dinoflagellate Gymnodinium breve.</description>
  <cas>122271-91-4</cas>
  <pubchem-id>6442821</pubchem-id>
  <chemical-formula>C28H42O7</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>Hemibrevetoxin B belongs to a structurally unique family of marine neurotoxins isolated from the dinoflagellate Gymnodinium breve.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:40:27Z</created-at>
  <updated-at type="dateTime">2026-05-21T00:20:24Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C20016</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]\C(CC[C@@]1([H])O[C@@]2([H])CC[C@@]3(C)O[C@@]4([H])[C@@]([H])(O)C[C@@]([H])(CC(=C)C=O)O[C@]4([H])C[C@]3([H])O[C@]2([H])CC[C@]1(C)O)=C(/[H])C=C</moldb-smiles>
  <moldb-formula>C28H42O7</moldb-formula>
  <moldb-inchi>InChI=1S/C28H42O7/c1-5-6-7-8-9-24-27(3,31)12-10-21-22(33-24)11-13-28(4)25(34-21)16-23-26(35-28)20(30)15-19(32-23)14-18(2)17-29/h5-7,17,19-26,30-31H,1-2,8-16H2,3-4H3/b7-6-/t19-,20+,21-,22+,23-,24-,25+,26+,27+,28-/m1/s1</moldb-inchi>
  <moldb-inchikey>HINDCSLBLBWIIV-HWFPZXRZSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">490.6289</moldb-average-mass>
  <moldb-mono-mass type="decimal">490.293053698</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>4946882</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>CHEM003101</chemdb-id>
  <dsstox-id>DTXSID70880093</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00075607</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>94.45000000000002</moldb-polar-surface-area>
  <moldb-refractivity>133.40959999999993</moldb-refractivity>
  <moldb-polarizability>55.41083752198597</moldb-polarizability>
  <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count>
  <moldb-acceptor-count>7</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic>13.73996985519597</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-3.2136923388149254</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>4</moldb-number-of-rings>
  <moldb-alogps-logp>3.50</moldb-alogps-logp>
  <moldb-alogps-logs>-4.28</moldb-alogps-logs>
  <moldb-alogps-solubility>2.57e-02 g/l</moldb-alogps-solubility>
</compound>
