<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4437</id>
  <title>T3D4383</title>
  <common-name>Pectenotoxin 2</common-name>
  <description>Pectenotoxin 2 belongs to the pectenotoxins and derivatives, a subclass of macrolides and analogues within the organic compounds. It is an exogenous solid with the formula C47H70O14. With an average molecular weight of 859.05 g/mol, Pectenotoxin 2 is a heavy molecule. It is categorized under the superclass phenylpropanoids and polyketides.</description>
  <cas>97564-91-5</cas>
  <pubchem-id>3423480</pubchem-id>
  <chemical-formula>C47H70O14</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>Pectenotoxin 2 is found in mollusks. Pectenotoxin 2 is from Dinophysis acuminata. Shellfish toxin.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T06:50:49Z</created-at>
  <updated-at type="dateTime">2026-03-27T00:10:20Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C20012</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(\C)=C([H])/C(C)CC2(C)CCC(O2)C23CCC(C)(CC(O2)C2OC(C)(CC2=O)C(O)C2CCC4(CCCC(O4)C(C)C(=O)OC4CC(OC14)C1(O)OCCC(C)C1O)O2)O3</moldb-smiles>
  <moldb-formula>C47H70O14</moldb-formula>
  <moldb-inchi>InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10-,26-21-</moldb-inchi>
  <moldb-inchikey>PTKFEDGHUVZLPL-QSCLRLNNSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">859.0503</moldb-average-mass>
  <moldb-mono-mass type="decimal">858.476556948</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB33491</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>4712650</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>CHEM003343</chemdb-id>
  <dsstox-id>DTXSID60893516</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00005829</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>177.89999999999995</moldb-polar-surface-area>
  <moldb-refractivity>221.0918</moldb-refractivity>
  <moldb-polarizability>91.73985271844899</moldb-polarizability>
  <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count>
  <moldb-acceptor-count>13</moldb-acceptor-count>
  <moldb-donor-count>3</moldb-donor-count>
  <moldb-pka-strongest-acidic>10.218226780133154</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-3.6547845591913735</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>9</moldb-number-of-rings>
  <moldb-alogps-logp>3.00</moldb-alogps-logp>
  <moldb-alogps-logs>-4.93</moldb-alogps-logs>
  <moldb-alogps-solubility>1.02e-02 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Phenylpropanoids and polyketides</superklass>
  <klass>Macrolides and analogues</klass>
  <subklass>Pectenotoxins and derivatives</subklass>
  <paper-count type="integer">236</paper-count>
  <sync-id>CED0014456</sync-id>
  <structure-inchikey>PTKFEDGHUVZLPL-RQDVKTTNSA-N</structure-inchikey>
  <structure-fingerprint>20000000000100000000000080008800000000004010c0000004000000000002000000200000020004000000000000280000000000000000020000000100000000000000000000000002080001100000020000000000200000000000001000000000000000000001080020222000c02000000000000000050080000004802045080000000868000002020000020000404800000080040002020080004000400000010000008000000000010000040400a000000000000000000000000000000000001000020040000090000000000202020000800100010000004001000060a00100040040000000040010000000000000020400000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ����������������=���E���€���8��������8��������(�������`�������8��������`�������`�������`������� ������`�������`�������`�������`������� ������ ������`�������`������� ������`�������`�������`������� ������`������� ������ ������`�������`�������(�������(�������`�������`�������`�������`�������`������� ������`�������`�������`�������`������� ������`�������`�������(�������(�������(�������`�������`�������`������� ������`������� ������`������� ������`�������`�������`�������`�������`�������`������� ������ �������*���1���$�������*�������������������	��
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  <structure-indexed-at type="dateTime">2026-09-19T04:01:15Z</structure-indexed-at>
</compound>
