128845 <common-name>9-Octadecenoic acid, 9-sulfo-, 1-(branched and linear pentyl) esters</common-name> <description>9-Octadecenoic acid, 9-sulfo-, 1-(branched and linear pentyl) esters belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This lipid-like molecule has the chemical formula C23H44O5S1 and an average molecular weight of 432.70 g/mol.</description> <cas nil="true"/> <pubchem-id>6437457</pubchem-id> <chemical-formula>C23H44O5S1</chemical-formula> <weight>432.7</weight> <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">2026-04-06T12:40:42Z</created-at> <updated-at type="dateTime">2026-08-30T20:35:28Z</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>CCCCCCCC/C=C(/CCCCCCCC(=O)OCC(C)CC)\S(=O)(=O)O</moldb-smiles> <moldb-formula>C23H44O5S1</moldb-formula> <moldb-inchi>InChI=1S/C23H44O5S/c1-4-6-7-8-9-11-14-17-22(29(25,26)27)18-15-12-10-13-16-19-23(24)28-20-21(3)5-2/h17,21H,4-16,18-20H2,1-3H3,(H,25,26,27)/b22-17-</moldb-inchi> <moldb-inchikey>PERFLJBVIJTRDU-XLNRJJMWSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">432.2909452</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>7.6</logp> <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>CHEM124738</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00124315</susdat-id> <iupac>(Z)-1-(2-methylbutoxy)-1-oxooctadec-9-ene-9-sulfonic acid</iupac> <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>Lipids and lipid-like molecules</superklass> <klass>Fatty Acyls</klass> <subklass>Fatty acid esters</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0108104</sync-id> <structure-inchikey>PERFLJBVIJTRDU-XLNRJJMWSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000800000000200000010000000000000000000000000000000001002000000000000020000000000004000000000000000000100010000000000000000000000018100000000000020000004000300000200400000000000000020010000000000000000000000000000000000008000000000000000000000000040000000000000400000011000000000000000000000000000001000000000000000000000000000002001000000000088000000080000000000000000800008000000000000080000000000000000000000400040000000000000000000000000000000000000000000010400000000000000000000200000002000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAdAAAAHAAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAYAAAAAICBgBgAAAAAgIGAGAA AAACAgYAaAAAAAMDAQYAKAAAAAMEBgBgAAAAAgIGAGAAAAACAgYAYAAAAAIC BgBgAAAAAgIGAGAAAAACAgYAYAAAAAICBgBgAAAAAgIGACgAAAADBAgAKAAA AAMCCAAoAAAAAwIGAGAAAAACAgYAYAAAAAMBBgBgAAAAAQMGAGAAAAACAgYA YAAAAAEDEAAgAAAABggAKAAAAAMCCAAoAAAAAwIIAGAAAAABAQsAAQABAgAC AwADBAAEBQAFBgAGBwAHCAQECAkKAgICBxkJCgQECgsACwwADA0ADQ4ADg8A DxAAEBEAERIoAhETIBMUABQVABUWABUXABcYAAkZBAMZGggCGRsIAhkcAEIA AAAAFwQAAAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:48:29Z</structure-indexed-at> </compound>