62886 <common-name>4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfobutanoic acid</common-name> <description>4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfobutanoic acid belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. It has the formula C25H45N1O8S1. With an average molecular weight of 519.70 g/mol, 4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfobutanoic acid is a heavy molecule. It is classified within the superclass of lipids and lipid-like molecules.</description> <cas nil="true"/> <pubchem-id>6437275</pubchem-id> <chemical-formula>C25H45N1O8S1</chemical-formula> <weight>519.7</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">2026-04-02T22:42:51Z</created-at> <updated-at type="dateTime">2026-08-31T04:47:38Z</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)NCC(C)OC(=O)CC(C(=O)O)S(=O)(=O)O</moldb-smiles> <moldb-formula>C25H45N1O8S1</moldb-formula> <moldb-inchi>InChI=1S/C25H45NO8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-20-21(2)34-24(28)19-22(25(29)30)35(31,32)33/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,26,27)(H,29,30)(H,31,32,33)/b11-10+</moldb-inchi> <moldb-inchikey>MGYNSFHFMQUQLF-ZHACJKMWSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">519.286588</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4941845</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 nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM058779</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00013626</susdat-id> <iupac>4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfobutanoic 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 acids and conjugates</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0150341</sync-id> <structure-inchikey>MGYNSFHFMQUQLF-ZHACJKMWSA-N</structure-inchikey> <structure-fingerprint>400000200040000004008000000000000000000000000000040000000000000000000010020000000000000200000000040040000004000000000000400000000000000000000000000180020000000000200000000023000000000000000000010000200100000000080000000000000000000000000000000000000000000020000000c0000000000000000020010080000000000000000000000000001000002000000000000000080000002000000000000088000000080000000000040000000808000004000000000000000000000000000000020000000010000000000000000000000800000000000000010400000000000000000000000080800000</structure-fingerprint> 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