<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4443</id>
  <title>T3D4389</title>
  <common-name>Caribbean ciguatoxin 1</common-name>
  <description>Caribbean ciguatoxin 1 belongs to the ciguatera toxins, a class of phenylpropanoids and polyketides within the organic compounds. With an average molecular weight of 1,141 g/mol, Caribbean ciguatoxin 1 is a heavy molecule. This exogenous compound has the formula C62H92O19 and exists as a solid at room temperature.</description>
  <cas></cas>
  <pubchem-id>56928149</pubchem-id>
  <chemical-formula>C62H92O19</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>The Caribbean ciguatoxin C-CTX-1 is purified from horse-eye jack (Caranx latus), a pelagic fish often implicated in ciguatera poisoning in the Caribbean region. C-CTX-1 belongs to a new type of ciguatoxin. C-CTX-1 and is composed of 14 transfused, ether-linked rings (A to N), containing hemiketal in ring N. Caribbean ciguatera poisoning produces neurological, gastro-intestinal and cardio-vascular symptoms.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T06:50:51Z</created-at>
  <updated-at type="dateTime">2026-04-06T13:35:46Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C20003</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@@]([H])(O)[C@]4(C)O[C@]5([H])C[C@]([H])(C)C[C@]6([H])O[C@]7([H])C[C@]([H])(O)[C@]8(C)O[C@]9([H])CC[C@]%10([H])O[C@](O)(CO)CC[C@@]%10(C)O[C@@]9(C)C[C@@]8([H])O[C@@]7([H])C[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C\C([H])=C([H])\C[C@@]2([H])O[C@@]2([H])C=C[C@@]3([H])O[C@@]4([H])C[C@@]5([H])OCC[C@]([H])(O)C[C@]5([H])O[C@]4([H])C[C@]3([H])O[C@]2([H])C1</moldb-smiles>
  <moldb-formula>C62H92O19</moldb-formula>
  <moldb-inchi>InChI=1S/C62H92O19/c1-32-21-41-45(26-47-49(73-41)28-53(66)61(5)57(77-47)30-59(3)55(79-61)16-15-54-58(2,81-59)18-19-62(67,31-63)80-54)75-50-29-56-60(4,78-51(50)22-32)52(65)27-48-37(76-56)10-7-6-9-34-35(71-48)11-8-12-36-38(69-34)13-14-39-43(70-36)25-46-44(72-39)24-40-42(74-46)23-33(64)17-20-68-40/h6-8,11,13-14,32-57,63-67H,9-10,12,15-31H2,1-5H3/b7-6+,11-8-/t32-,33+,34-,35+,36-,37+,38+,39-,40-,41+,42+,43+,44+,45-,46-,47+,48-,49-,50+,51-,52-,53+,54+,55-,56-,57-,58-,59+,60+,61+,62+/m1/s1</moldb-inchi>
  <moldb-inchikey>WFCQOYJANLJDGJ-FANYTCEVSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">1141.3825</moldb-average-mass>
  <moldb-mono-mass type="decimal">1140.623280762</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>30790896</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>CHEM003349</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00126276</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>230.3699999999999</moldb-polar-surface-area>
  <moldb-refractivity>291.1066999999997</moldb-refractivity>
  <moldb-polarizability>129.9229023623343</moldb-polarizability>
  <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count>
  <moldb-acceptor-count>19</moldb-acceptor-count>
  <moldb-donor-count>5</moldb-donor-count>
  <moldb-pka-strongest-acidic>11.297787712908972</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-2.7560475256625088</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>14</moldb-number-of-rings>
  <moldb-alogps-logp>2.32</moldb-alogps-logp>
  <moldb-alogps-logs>-5.09</moldb-alogps-logs>
  <moldb-alogps-solubility>9.37e-03 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Phenylpropanoids and polyketides</superklass>
  <klass>Ciguatera toxins</klass>
  <subklass nil="true"/>
  <paper-count type="integer">344</paper-count>
  <sync-id>CED0012662</sync-id>
  <structure-inchikey>WFCQOYJANLJDGJ-JAEVAXSCSA-N</structure-inchikey>
  <structure-fingerprint>20000000000000800040400000000000000000800000100002000282000100000000000000000000000000000000000000000000100000000000000000000000000000000000020200000000000008800021000000200100000000008000000000210000000000008000010000000000020100020000000000000000100020002048020010400000000080080822200000080000000000000000401020000800040004000000080000010000000400100000000008020800800080404100000000000000800000000000000040000000000000000020000000000100000000001000080000000040000000010040004020200000000020400000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ����������������Q���^���€���8��������8������� 4�������� ����� 4��������`������ 4��������`������ $�������`������� ����� 4��������`������ 4��������`�������`������ 4�������� ����� 4��������`������ 4��������`������ $�������`������� ����� 4��������`�������`������ 4�������� ����� $�������`�������`�������`�������`�������`������ $�������`������� ����� $�������`�������`������ 4�������� ����� 4��������`������ 4�������� ����� 4��������`������ 4�������� ����� 4��������`�������8��������8��������`������ 4�������� ����� 4��������h��������h������� 4�������� ����� 4��������`������ 4�������� ������`�������`������ 4��������`�������`������ 4�������� ����� 4��������`������ 4�������� ����� 4��������`��������
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���5878��89�9:�:;�;&lt;�&lt;=��=&gt;�&gt;?�?@�@A�AB�BC�CD�DE�EF�FG�FH�HI�IJ�JK�KL�LM�MN�NO�OP�P���9��O;�4��M&gt;�2��K@�0��IB�.��,��*��'��$��B������PO;:9��	��987654����432���
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  <structure-indexed-at type="dateTime">2026-09-19T04:01:16Z</structure-indexed-at>
</compound>
