329431 <common-name>2-[methyl(octadeca-9,12-dienoyl)amino]ethanesulfonic acid</common-name> <description>2-[methyl(octadeca-9,12-dienoyl)amino]ethanesulfonic acid is a chemical compound with the formula C21H39NO4S. It has an average molecular weight of 401.60 g/mol.</description> <cas nil="true"/> <pubchem-id>113142</pubchem-id> <chemical-formula>C21H39NO4S</chemical-formula> <weight>401.6</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">2026-08-30T09:41:05Z</created-at> <updated-at type="dateTime">2026-08-30T09:41:05Z</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>CCCCCC=CCC=CCCCCCCCC(=O)N(C)CCS(=O)(=O)O</moldb-smiles> <moldb-formula>C21H39NO4S</moldb-formula> <moldb-inchi>InChI=1S/C21H39NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h7-8,10-11H,3-6,9,12-20H2,1-2H3,(H,24,25,26)</moldb-inchi> <moldb-inchikey>YAJCQJDXKROOIF-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">401.2599799</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5.4</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>CHEM325324</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>2-[methyl(octadeca-9,12-dienoyl)amino]ethanesulfonic 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 amides</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0279998</sync-id> <structure-inchikey>YAJCQJDXKROOIF-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>810000000000000000000000000000000000000000002000000002000000000200020000000000004000000000000000000040000000000000000000000000018000001000000020000000000200000000000000000001000020010000000000000000004000000000000000000000000000000000000000000040000000004000000000010000100000001000000000060000001000000000010000000000080000000000000000000088000000080000000000000000000008000000000000000000000000028000000000000000000010000000000000000000000000000040000000010400000001000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAbAAAAGgAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAaAAAAAMDAQYAaAAAAAMDAQYA YAAAAAICBgBoAAAAAwMBBgBoAAAAAwMBBgBgAAAAAgIGAGAAAAACAgYAYAAA AAICBgBgAAAAAgIGAGAAAAACAgYAYAAAAAICBgBgAAAAAgIGACgAAAADBAgA KAAAAAMCBwAoAAAAAwMGAGAAAAABAwYAYAAAAAICBgBgAAAAAgIQACAAAAAG CAAoAAAAAwIIACgAAAADAggAYAAAAAEBCwABAAECAAIDAAMEAAQFAAUGCAIG BwAHCAAICQgCCQoACgsACwwADA0ADQ4ADg8ADxAAEBEAERIoAhETIBMUABMV ABUWABYXABcYCAIXGQgCFxoAQgAAAAAXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:32:15Z</structure-indexed-at> </compound>