37318 <common-name>CE(22:6(4Z,7Z,10Z,13Z,16Z,19Z))</common-name> <description nil="true"/> <cas>70110-50-8</cas> <pubchem-id nil="true"/> <chemical-formula>C49H76O2</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">2016-05-26T07:19:27Z</created-at> <updated-at type="dateTime">2016-11-09T01:21:27Z</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\C([H])=C(/[H])CC([H])=C([H])C\C([H])=C(/[H])C\C([H])=C(\[H])C\C([H])=C(/[H])CCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CCC1([H])C3([H])CCC([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CCC21[H]</moldb-smiles> <moldb-formula>C49H76O2</moldb-formula> <moldb-inchi>InChI=1S/C49H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7,10,13,16,19,22,25-29,31-38H2,1-6H3/b9-8+,12-11+,15-14+,18-17+,21-20-,24-23+/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1</moldb-inchi> <moldb-inchikey>VOEVEGPMRIYYKC-IVPXFLDCSA-N</moldb-inchikey> <moldb-average-mass type="decimal">697.145</moldb-average-mass> <moldb-mono-mass type="decimal">696.584531687</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>CHEM036213</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>26.3</moldb-polar-surface-area> <moldb-refractivity>228.51350000000008</moldb-refractivity> <moldb-polarizability>90.33476684314596</moldb-polarizability> <moldb-rotatable-bond-count>21</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-7.045611361958014</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>10.03</moldb-alogps-logp> <moldb-alogps-logs>-7.95</moldb-alogps-logs> <moldb-alogps-solubility>7.85e-06 g/l</moldb-alogps-solubility> </compound>