314603 <common-name>[3-carboxy-2-[4-hydroxy-5-(3-sulfooxyphenyl)pentanoyl]oxypropyl]-trimethylazanium</common-name> <description>[3-carboxy-2-[4-hydroxy-5-(3-sulfooxyphenyl)pentanoyl]oxypropyl]-trimethylazanium is a compound with the formula C18H28NO9S+. It has an average molecular weight of 434.50 g/mol.</description> <cas nil="true"/> <pubchem-id>156962811</pubchem-id> <chemical-formula>C18H28NO9S+</chemical-formula> <weight>434.5</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">2026-08-29T11:42:15Z</created-at> <updated-at type="dateTime">2026-08-29T11:42:15Z</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>C[N+](C)(C)CC(CC(=O)O)OC(=O)CCC(CC1=CC(=CC=C1)OS(=O)(=O)O)O</moldb-smiles> <moldb-formula>C18H28NO9S+</moldb-formula> <moldb-inchi>InChI=1S/C18H27NO9S/c1-19(2,3)12-16(11-17(21)22)27-18(23)8-7-14(20)9-13-5-4-6-15(10-13)28-29(24,25)26/h4-6,10,14,16,20H,7-9,11-12H2,1-3H3,(H-,21,22,24,25,26)/p+1</moldb-inchi> <moldb-inchikey>RLYFJLWYGAAMIZ-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">434.1484776</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>0.4</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>CHEM310496</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>[3-carboxy-2-[4-hydroxy-5-(3-sulfooxyphenyl)pentanoyl]oxypropyl]-trimethylazanium</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 nil="true"/> <superklass nil="true"/> <klass nil="true"/> <subklass nil="true"/> <paper-count type="integer" nil="true"/> <sync-id>CED0265490</sync-id> <structure-inchikey>RLYFJLWYGAAMIZ-UHFFFAOYSA-O</structure-inchikey> <structure-fingerprint>400000000000000004018000000000040000000000000000004000001000000000000000000000032000000a000000000400400200000000004000000008000000000000000120040000800000000800002000000000010000000000100000000000000001000000000000000018000000000000000000000100080000000000000140004020000080000000000004000000000000000000000000c000000000002000000000000000000000082000000000000040000000080000000000000000000008000000000000100000000000000000000000000000400220000000000000000000000000020040000000000400000000000000000200000000000200</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAdAAAAHQAAAIABBgBgAAAAAQMHICIAAAAB BAYAYAAAAAEDBgBgAAAAAQMGAGAAAAACAgYAYAAAAAMBBgBgAAAAAgIGACgA AAADBAgAKAAAAAMCCABoAAAAAwEBCAAoAAAAAwIGACgAAAADBAgAKAAAAAMC BgBgAAAAAgIGAGAAAAACAgYAYAAAAAMBBgBgAAAAAgIGQCgAAAADBAZAaAAA AAMDAQZAKAAAAAMEBkBoAAAAAwMBBkBoAAAAAwMBBkBoAAAAAwMBCAAoAAAA AwIQACAAAAAGCAAoAAAAAwIIACgAAAADAggAYAAAAAEBCABgAAAAAQELAAEA AQIAAQMAAQQABAUABQYABgcABwgoAgcJIAUKAAoLIAsMKAILDQANDgAODwAP EAAQEQAREmgMEhNoDBMUaAwUFWgMFRZoDBMXIBcYABgZCAIYGggCGBsADxwA FhFoDEIBAAAABhEWFRQTEhcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:21:01Z</structure-indexed-at> </compound>