40457 <common-name>PIP2(16:0/20:3(5Z,8Z,11Z))</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C45H83O19P3</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">2016-05-26T16:36:00Z</created-at> <updated-at type="dateTime">2016-11-09T01:22:03Z</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>[H]\C(CCCCCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1([H])O</moldb-smiles> <moldb-formula>C45H83O19P3</moldb-formula> <moldb-inchi>InChI=1S/C45H83O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)61-37(35-59-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h17-18,20,22,26,28,37,40-45,48-50H,3-16,19,21,23-25,27,29-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b18-17+,22-20+,28-26+/t37-,40?,41?,42?,43+,44?,45+/m1/s1</moldb-inchi> <moldb-inchikey>UEYZWXKHQLGDSX-SHDWSRIXSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1021.061</moldb-average-mass> <moldb-mono-mass type="decimal">1020.474141447</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>CHEM039352</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>302.57000000000005</moldb-polar-surface-area> <moldb-refractivity>254.06740000000013</moldb-refractivity> <moldb-polarizability>109.01552538860888</moldb-polarizability> <moldb-rotatable-bond-count>43</moldb-rotatable-bond-count> <moldb-acceptor-count>13</moldb-acceptor-count> <moldb-donor-count>8</moldb-donor-count> <moldb-pka-strongest-acidic>0.626767162474474</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.6679537745918793</moldb-pka-strongest-basic> <moldb-physiological-charge>-5</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>5.62</moldb-alogps-logp> <moldb-alogps-logs>-4.49</moldb-alogps-logs> <moldb-alogps-solubility>3.32e-02 g/l</moldb-alogps-solubility> </compound>