<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4090</id>
  <title>T3D4036</title>
  <common-name>Yessotoxin</common-name>
  <description>Yessotoxin is found in mollusks. Toxic constituent of scallops (Patinopecten yessoensis).</description>
  <cas>112514-54-2</cas>
  <pubchem-id>13988278</pubchem-id>
  <chemical-formula>C55H82O21S2</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>Yessotoxin is found in mollusks.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T04:49:36Z</created-at>
  <updated-at type="dateTime">2026-05-20T19:59:37Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C16872</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>CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C</moldb-smiles>
  <moldb-formula>C55H82O21S2</moldb-formula>
  <moldb-inchi>InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+</moldb-inchi>
  <moldb-inchikey>HCYDZFJGUKMTQB-NTCAYCPXSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">1143.357</moldb-average-mass>
  <moldb-mono-mass type="decimal">1142.479001066</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB33320</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>35013586</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"/>
  <chemdb-id>CHEM002996</chemdb-id>
  <dsstox-id>DTXSID20880023</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00002947</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>269.1899999999999</moldb-polar-surface-area>
  <moldb-refractivity>275.5945999999999</moldb-refractivity>
  <moldb-polarizability>121.44682328385724</moldb-polarizability>
  <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count>
  <moldb-acceptor-count>19</moldb-acceptor-count>
  <moldb-donor-count>4</moldb-donor-count>
  <moldb-pka-strongest-acidic>-2.2791826549666254</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-3.414592145476327</moldb-pka-strongest-basic>
  <moldb-physiological-charge>-2</moldb-physiological-charge>
  <moldb-number-of-rings>11</moldb-number-of-rings>
  <moldb-alogps-logp>0.48</moldb-alogps-logp>
  <moldb-alogps-logs>-4.50</moldb-alogps-logs>
  <moldb-alogps-solubility>3.63e-02 g/l</moldb-alogps-solubility>
</compound>
