43509 <common-name>sinapoyl-(S)-malate</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C15H14O9</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">2016-05-27T02:01:56Z</created-at> <updated-at type="dateTime">2016-11-09T01:22:40Z</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-])=O)=CC(OC)=C1OC(=O)C(O)CC([O-])=O</moldb-smiles> <moldb-formula>C15H14O9</moldb-formula> <moldb-inchi>InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-2</moldb-inchi> <moldb-inchikey>SVOZVFTXNDIEBH-UHFFFAOYSA-L</moldb-inchikey> <moldb-average-mass type="decimal">338.269</moldb-average-mass> <moldb-mono-mass type="decimal">338.064879191</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>CHEM042404</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>145.25000000000003</moldb-polar-surface-area> <moldb-refractivity>101.02439999999999</moldb-refractivity> <moldb-polarizability>31.529334982116016</moldb-polarizability> <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count> <moldb-acceptor-count>8</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>3.202598956776599</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.9305230929971655</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>1.02</moldb-alogps-logp> <moldb-alogps-logs>-2.59</moldb-alogps-logs> <moldb-alogps-solubility>9.53e-01 g/l</moldb-alogps-solubility> </compound>