42061 <common-name>13E-Tetranor-16-oxo-16-CoA-LTE4</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C40H57N8O22P3S2</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">2016-05-27T01:05:41Z</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@H](SC[C@@H](N)C(O)=O)\C=C\C=C\C=C/C=C/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>C40H57N8O22P3S2</moldb-formula> <moldb-inchi>InChI=1S/C40H61N8O22P3S2/c1-40(2,21-67-73(64,65)70-72(62,63)66-19-26-33(69-71(59,60)61)32(54)38(68-26)48-23-47-31-35(42)45-22-46-36(31)48)34(55)37(56)44-16-15-28(50)43-17-18-74-30(53)14-9-7-5-3-4-6-8-12-27(75-20-24(41)39(57)58)25(49)11-10-13-29(51)52/h3-9,12,22-27,32-34,38,49,54-55H,10-11,13-21,41H2,1-2H3,(H,43,50)(H,44,56)(H,51,52)(H,57,58)(H,62,63)(H,64,65)(H2,42,45,46)(H2,59,60,61)/p-4/b5-3-,6-4+,9-7+,12-8+/t24-,25+,26-,27-,32+,33+,34?,38-/m1/s1</moldb-inchi> <moldb-inchikey>FSCROZZUFXOEMF-AQSNFWIISA-J</moldb-inchikey> <moldb-average-mass type="decimal">1158.972</moldb-average-mass> <moldb-mono-mass type="decimal">1158.224166464</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>CHEM040956</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>484.48</moldb-polar-surface-area> <moldb-refractivity>270.44540000000006</moldb-refractivity> <moldb-polarizability>110.77656938009444</moldb-polarizability> <moldb-rotatable-bond-count>35</moldb-rotatable-bond-count> <moldb-acceptor-count>23</moldb-acceptor-count> <moldb-donor-count>13</moldb-donor-count> <moldb-pka-strongest-acidic>0.8087487076012807</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>9.130299723305825</moldb-pka-strongest-basic> <moldb-physiological-charge>-5</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>1.09</moldb-alogps-logp> <moldb-alogps-logs>-3.32</moldb-alogps-logs> <moldb-alogps-solubility>5.53e-01 g/l</moldb-alogps-solubility> </compound>