42030 <common-name>10,11-Dihydro-12-oxo-LTB4</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C20H32O4</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">2016-05-27T01:04:58Z</created-at> <updated-at type="dateTime">2016-11-09T01:22:21Z</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/CC(=O)CC\C=C\C=C/[C@H](O)CCCC(O)=O</moldb-smiles> <moldb-formula>C20H32O4</moldb-formula> <moldb-inchi>InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-9,11,15,19,22H,2-5,10,12-14,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,15-11-/t19-/m0/s1</moldb-inchi> <moldb-inchikey>AHHXLFNPCWCNQF-SOOJVSLFSA-N</moldb-inchikey> <moldb-average-mass type="decimal">336.4657</moldb-average-mass> <moldb-mono-mass type="decimal">336.230059512</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM040925</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 nil="true"/> <moldb-polar-surface-area>74.6</moldb-polar-surface-area> <moldb-refractivity>100.9943</moldb-refractivity> <moldb-polarizability>38.81931127096303</moldb-polarizability> <moldb-rotatable-bond-count>15</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>4.58410162972704</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-1.5455147157558118</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>4.57</moldb-alogps-logp> <moldb-alogps-logs>-4.51</moldb-alogps-logs> <moldb-alogps-solubility>1.04e-02 g/l</moldb-alogps-solubility> </compound>