42072 <common-name>18,20-Dioxo-20-CoA-leukotriene B4</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C41H58N7O22P3S</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">2016-05-27T01:06:05Z</created-at> <updated-at type="dateTime">2016-11-09T01:22:22Z</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>O[C@H](CCCC(O)=O)\C=C/C=C/C=C/[C@@H](O)C\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@@H](O)[C@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N</moldb-smiles> <moldb-formula>C41H58N7O22P3S</moldb-formula> <moldb-inchi>InChI=1S/C41H62N7O22P3S/c1-41(2,23-67-73(64,65)70-72(62,63)66-22-29-35(69-71(59,60)61)34(56)40(68-29)48-25-47-33-37(42)45-24-46-38(33)48)36(57)39(58)44-18-17-30(52)43-19-20-74-32(55)21-28(51)14-9-5-8-13-26(49)11-6-3-4-7-12-27(50)15-10-16-31(53)54/h3-8,11-12,24-27,29,34-36,40,49-50,56-57H,9-10,13-23H2,1-2H3,(H,43,52)(H,44,58)(H,53,54)(H,62,63)(H,64,65)(H2,42,45,46)(H2,59,60,61)/p-4/b4-3+,8-5-,11-6+,12-7-/t26-,27+,29-,34+,35+,36?,40-/m1/s1</moldb-inchi> <moldb-inchikey>MWWKFDDOIUOYAX-IFCZKFNASA-J</moldb-inchikey> <moldb-average-mass type="decimal">1125.919</moldb-average-mass> <moldb-mono-mass type="decimal">1125.256846801</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>CHEM040967</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>458.46</moldb-polar-surface-area> <moldb-refractivity>264.9079</moldb-refractivity> <moldb-polarizability>108.53384449900807</moldb-polarizability> <moldb-rotatable-bond-count>35</moldb-rotatable-bond-count> <moldb-acceptor-count>22</moldb-acceptor-count> <moldb-donor-count>12</moldb-donor-count> <moldb-pka-strongest-acidic>0.8209139503798322</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>3.931618658359834</moldb-pka-strongest-basic> <moldb-physiological-charge>-5</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>0.94</moldb-alogps-logp> <moldb-alogps-logs>-3.36</moldb-alogps-logs> <moldb-alogps-solubility>4.92e-01 g/l</moldb-alogps-solubility> </compound>