36726 <common-name>Aerobactin</common-name> <description>Aerobactin belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. It has the formula C22H36N4O13. With an average molecular weight of 564.54 g/mol, Aerobactin is a heavy molecule.</description> <cas>26198-65-2</cas> <pubchem-id>123762</pubchem-id> <chemical-formula>C22H36N4O13</chemical-formula> <weight>564.5</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">2016-05-26T05:56:05Z</created-at> <updated-at type="dateTime">2026-08-21T23:09:36Z</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>CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O</moldb-smiles> <moldb-formula>C22H36N4O13</moldb-formula> <moldb-inchi>InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1</moldb-inchi> <moldb-inchikey>KDHHWXGBNUCREU-HOTGVXAUSA-N</moldb-inchikey> <moldb-average-mass type="decimal">564.5402</moldb-average-mass> <moldb-mono-mass type="decimal">564.227887258</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-3.1</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>CHEM035621</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00122784</susdat-id> <iupac>4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid</iupac> <moldb-polar-surface-area>271.40999999999997</moldb-polar-surface-area> <moldb-refractivity>127.25989999999997</moldb-refractivity> <moldb-polarizability>54.01912285494488</moldb-polarizability> <moldb-rotatable-bond-count>19</moldb-rotatable-bond-count> <moldb-acceptor-count>13</moldb-acceptor-count> <moldb-donor-count>8</moldb-donor-count> <moldb-pka-strongest-acidic>3.0155704178416607</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.152985703945814</moldb-pka-strongest-basic> <moldb-physiological-charge>-3</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>-0.98</moldb-alogps-logp> <moldb-alogps-logs>-2.48</moldb-alogps-logs> <moldb-alogps-solubility>1.86e+00 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Amino acids, peptides, and analogues</subklass> <paper-count type="integer">4823</paper-count> <sync-id>CED0004450</sync-id> <structure-inchikey>KDHHWXGBNUCREU-HOTGVXAUSA-N</structure-inchikey> 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