38166 <common-name>DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:1(13Z)/0:0)</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C47H80O5</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">2016-05-26T09:09:55Z</created-at> <updated-at type="dateTime">2016-11-09T01:21:37Z</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])CCCCCCCCCCCC(=O)O[C@@]([H])(CO)COC(=O)CC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC</moldb-smiles> <moldb-formula>C47H80O5</moldb-formula> <moldb-inchi>InChI=1S/C47H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,29,31,35,37,45,48H,3-10,12,14-16,21-22,24,26-28,30,32-34,36,38-44H2,1-2H3/b13-11+,19-17+,20-18+,25-23+,31-29+,37-35+/t45-/m0/s1</moldb-inchi> <moldb-inchikey>RORUDEHEHQYSRX-LTQPIREUSA-N</moldb-inchikey> <moldb-average-mass type="decimal">725.152</moldb-average-mass> <moldb-mono-mass type="decimal">724.600575676</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>CHEM037061</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>72.83</moldb-polar-surface-area> <moldb-refractivity>229.6105000000001</moldb-refractivity> <moldb-polarizability>92.61048665463025</moldb-polarizability> <moldb-rotatable-bond-count>40</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>14.5777840089503</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.9834772744851383</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>10.38</moldb-alogps-logp> <moldb-alogps-logs>-7.93</moldb-alogps-logs> <moldb-alogps-solubility>8.53e-06 g/l</moldb-alogps-solubility> </compound>