22805 <common-name>15-Deoxy-d-12,14-PGJ2</common-name> <description nil="true"/> <cas>87893-55-8</cas> <pubchem-id>11507959</pubchem-id> <chemical-formula>C20H28O3</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">2016-05-25T18:10:23Z</created-at> <updated-at type="dateTime">2026-04-03T02:54:03Z</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>CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC(O)=O)C=CC1=O</moldb-smiles> <moldb-formula>C20H28O3</moldb-formula> <moldb-inchi>InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1</moldb-inchi> <moldb-inchikey>VHRUMKCAEVRUBK-GODQJPCRSA-N</moldb-inchikey> <moldb-average-mass type="decimal">316.4345</moldb-average-mass> <moldb-mono-mass type="decimal">316.203844762</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4470730</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>CHEM021700</chemdb-id> <dsstox-id>DTXSID1043706</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00016930</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>54.37</moldb-polar-surface-area> <moldb-refractivity>98.45029999999998</moldb-refractivity> <moldb-polarizability>37.49321802157428</moldb-polarizability> <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>4.658500253952263</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-5.001707861342161</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>5.39</moldb-alogps-logp> <moldb-alogps-logs>-5.02</moldb-alogps-logs> <moldb-alogps-solubility>3.00e-03 g/l</moldb-alogps-solubility> </compound>