42075 <common-name>18E-20-oxo-20-CoA-LTB4</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C41H58N7O21P3S</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">2016-05-27T01:06:25Z</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>[H]\C(CC\C([H])=C(/[H])C(=O)SCCN=C([O-])CCN=C([O-])C([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@]([H])(O)[C@@]1([H])OP(O)([O-])=O)=C(/[H])C[C@]([H])(O)C(\[H])=C(\[H])C([H])=C([H])C(\[H])=C(/[H])[C@]([H])(O)CCCC([O-])=O</moldb-smiles> <moldb-formula>C41H58N7O21P3S</moldb-formula> <moldb-inchi>InChI=1S/C41H62N7O21P3S/c1-41(2,24-66-72(63,64)69-71(61,62)65-23-29-35(68-70(58,59)60)34(55)40(67-29)48-26-47-33-37(42)45-25-46-38(33)48)36(56)39(57)44-20-19-30(51)43-21-22-73-32(54)18-11-5-3-4-8-13-27(49)14-9-6-7-10-15-28(50)16-12-17-31(52)53/h4,6-11,14-15,18,25-29,34-36,40,49-50,55-56H,3,5,12-13,16-17,19-24H2,1-2H3,(H,43,51)(H,44,57)(H,52,53)(H,61,62)(H,63,64)(H2,42,45,46)(H2,58,59,60)/p-4/b7-6+,8-4-,14-9-,15-10+,18-11+/t27-,28-,29+,34-,35-,36?,40+/m0/s1</moldb-inchi> <moldb-inchikey>PBPMTFAECBJRFW-BXWBSQFTSA-J</moldb-inchikey> <moldb-average-mass type="decimal">1109.93</moldb-average-mass> <moldb-mono-mass type="decimal">1109.264128403</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>CHEM040970</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>459.6900000000001</moldb-polar-surface-area> <moldb-refractivity>297.16739999999993</moldb-refractivity> <moldb-polarizability>106.68955831779624</moldb-polarizability> <moldb-rotatable-bond-count>34</moldb-rotatable-bond-count> <moldb-acceptor-count>23</moldb-acceptor-count> <moldb-donor-count>8</moldb-donor-count> <moldb-pka-strongest-acidic>0.8198983484582696</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>5.046963343430589</moldb-pka-strongest-basic> <moldb-physiological-charge>-5</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>2.22</moldb-alogps-logp> <moldb-alogps-logs>-2.69</moldb-alogps-logs> <moldb-alogps-solubility>2.40e+00 g/l</moldb-alogps-solubility> </compound>