27626 <common-name>Glycerol sinapate</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C36H38O15</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">2016-05-25T23:02:08Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:17Z</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>COC1=CC(C=CC(=O)OCC(COC(=O)C=CC2=CC(OC)=C(O)C(OC)=C2)OC(=O)C=CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O</moldb-smiles> <moldb-formula>C36H38O15</moldb-formula> <moldb-inchi>InChI=1S/C36H38O15/c1-43-25-13-21(14-26(44-2)34(25)40)7-10-31(37)49-19-24(51-33(39)12-9-23-17-29(47-5)36(42)30(18-23)48-6)20-50-32(38)11-8-22-15-27(45-3)35(41)28(16-22)46-4/h7-18,24,40-42H,19-20H2,1-6H3</moldb-inchi> <moldb-inchikey>FEUWBELGELLWPV-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">710.685</moldb-average-mass> <moldb-mono-mass type="decimal">710.221070524</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>CHEM026521</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>194.96999999999997</moldb-polar-surface-area> <moldb-refractivity>183.94109999999998</moldb-refractivity> <moldb-polarizability>73.5148399436392</moldb-polarizability> <moldb-rotatable-bond-count>20</moldb-rotatable-bond-count> <moldb-acceptor-count>12</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>8.811627190198328</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.206776905685282</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>4.41</moldb-alogps-logp> <moldb-alogps-logs>-5.40</moldb-alogps-logs> <moldb-alogps-solubility>2.81e-03 g/l</moldb-alogps-solubility> </compound>