45076 <common-name>monensin</common-name> <description nil="true"/> <cas>17090-79-8</cas> <pubchem-id>441145</pubchem-id> <chemical-formula>C36H62O11</chemical-formula> <weight nil="true"/> <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">2016-06-03T11:30:05Z</created-at> <updated-at type="dateTime">2026-05-14T19:09:35Z</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>DB11430</drugbank-id> <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>[H][C@](C)(C(O)=O)[C@@]([H])(OC)[C@@]([H])(C)[C@@]1([H])O[C@@]2(CC[C@@](C)(O2)[C@@]2([H])CC[C@](CC)(O2)[C@@]2([H])O[C@@]([H])(C[C@@]2([H])C)[C@@]2([H])O[C@@](O)(CO)[C@]([H])(C)C[C@]2([H])C)C[C@]([H])(O)[C@@]1([H])C</moldb-smiles> <moldb-formula>C36H62O11</moldb-formula> <moldb-inchi>InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20+,21+,22+,23+,24+,25-,26-,27+,28-,29-,30-,31-,33+,34-,35+,36-/m0/s1</moldb-inchi> <moldb-inchikey>GAOZTHIDHYLHMS-GDMSFIFLSA-N</moldb-inchikey> <moldb-average-mass type="decimal">670.881</moldb-average-mass> <moldb-mono-mass type="decimal">670.429212816</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.82</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>389937</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>CHEM043971</chemdb-id> <dsstox-id>DTXSID4048561</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Zweckverband Landeswasserversorgung Langenau</stoff-ident-origin> <stoff-ident-id>SI00004520</stoff-ident-id> <susdat-id>NS00000169</susdat-id> <iupac>(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2S,2'R,3'S,5R,5'R)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid</iupac> <moldb-polar-surface-area>153.37</moldb-polar-surface-area> <moldb-refractivity>172.37980000000007</moldb-refractivity> <moldb-polarizability>73.78382606976072</moldb-polarizability> <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count> <moldb-acceptor-count>11</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>4.23615976355167</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.928957471028724</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>2.70</moldb-alogps-logp> <moldb-alogps-logs>-5.03</moldb-alogps-logs> <moldb-alogps-solubility>6.33e-03 g/l</moldb-alogps-solubility> </compound>