<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">100044</id>
  <title nil="true"/>
  <common-name>Disodium 4-[2,2-bis(hydroxymethyl)-3-[(1-oxooctadecyl)oxy]propyl] 2-sulphonatosuccinate</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>11971162</pubchem-id>
  <chemical-formula>C27H50O11S</chemical-formula>
  <weight nil="true"/>
  <appearance nil="true"/>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <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 nil="true"/>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2026-04-05T07:22:21Z</created-at>
  <updated-at type="dateTime">2026-04-05T07:22:21Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <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>[Na+].[Na+].CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CC(C([O-])=O)S([O-])(=O)=O</moldb-smiles>
  <moldb-formula>C27H50O11S</moldb-formula>
  <moldb-inchi>InChI=1/C27H50O11S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(30)37-21-27(19-28,20-29)22-38-25(31)18-23(26(32)33)39(34,35)36;;/h23,28-29H,2-22H2,1H3,(H,32,33)(H,34,35,36);;/q;2*+1/p-2</moldb-inchi>
  <moldb-inchikey>RUZCWJHXJYRRDR-UHFFFAOYSA-L</moldb-inchikey>
  <moldb-average-mass type="decimal">626.71</moldb-average-mass>
  <moldb-mono-mass type="decimal">582.3073834</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
  <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>CHEM095937</chemdb-id>
  <dsstox-id>DTXSID10917332</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00063011</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area nil="true"/>
  <moldb-refractivity nil="true"/>
  <moldb-polarizability nil="true"/>
  <moldb-rotatable-bond-count nil="true"/>
  <moldb-acceptor-count nil="true"/>
  <moldb-donor-count nil="true"/>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge nil="true"/>
  <moldb-number-of-rings nil="true"/>
  <moldb-alogps-logp nil="true"/>
  <moldb-alogps-logs nil="true"/>
  <moldb-alogps-solubility nil="true"/>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organic acids and derivatives</superklass>
  <klass>Carboxylic acids and derivatives</klass>
  <subklass>Tricarboxylic acids and derivatives</subklass>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0168113</sync-id>
  <structure-inchikey>RUZCWJHXJYRRDR-UHFFFAOYSA-L</structure-inchikey>
  <structure-fingerprint>40000020000000000000800000003000000010000000000000000002000000000000000002000000000000020000000000000000000000000040000001000000000000000000000000010000000000000020000004000100001000001000000000000020010000000000000000000000010000000000000000000000000000000000000040000000000000000000010000000000000000040020000000001000002000040000000000000000022001000000000008000008080400000000000000000808000000000000000000800000000000000000010000000088000000000000000000000000000000000000010400000000000000010000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ����������������)���&amp;���€�� 
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  <structure-indexed-at type="dateTime">2026-09-19T04:39:03Z</structure-indexed-at>
</compound>
