<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4201</id>
  <title>T3D4147</title>
  <common-name>Isodomoic acid A</common-name>
  <description>sodomoic acids A is a neurotoxin from shellfish.</description>
  <cas>101899-44-9</cas>
  <pubchem-id>6442601</pubchem-id>
  <chemical-formula>C15H21NO6</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>sodomoic acids A is a neurotoxin from shellfish.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:43:26Z</created-at>
  <updated-at type="dateTime">2026-05-21T00:20:16Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C20027</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(C\C([H])=C(\C)[C@@]1([H])CN[C@]([H])(C(O)=O)[C@@]1([H])CC(O)=O)=C(\C)C(O)=O</moldb-smiles>
  <moldb-formula>C15H21NO6</moldb-formula>
  <moldb-inchi>InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-4-,9-5+/t10-,11+,13-/m0/s1</moldb-inchi>
  <moldb-inchikey>DDAJBUQQWFXHDM-UUYKTWPLSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">311.3303</moldb-average-mass>
  <moldb-mono-mass type="decimal">311.136887409</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>4946671</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>CHEM003107</chemdb-id>
  <dsstox-id>DTXSID60880087</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00075605</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>123.93000000000002</moldb-polar-surface-area>
  <moldb-refractivity>78.79329999999999</moldb-refractivity>
  <moldb-polarizability>30.65358549336858</moldb-polarizability>
  <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count>
  <moldb-acceptor-count>7</moldb-acceptor-count>
  <moldb-donor-count>4</moldb-donor-count>
  <moldb-pka-strongest-acidic>1.6824265214651746</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>11.590813493552101</moldb-pka-strongest-basic>
  <moldb-physiological-charge>-2</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>-0.21</moldb-alogps-logp>
  <moldb-alogps-logs>-2.59</moldb-alogps-logs>
  <moldb-alogps-solubility>7.99e-01 g/l</moldb-alogps-solubility>
</compound>
