35085 <common-name>3',6-Disinapoylsucrose</common-name> <description nil="true"/> <cas>139891-98-8</cas> <pubchem-id nil="true"/> <chemical-formula>C34H42O19</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">2016-05-26T04:34:26Z</created-at> <updated-at type="dateTime">2016-11-09T01:21:02Z</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=C\C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)=CC(OC)=C1O</moldb-smiles> <moldb-formula>C34H42O19</moldb-formula> <moldb-inchi>InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+</moldb-inchi> <moldb-inchikey>FHIJMQWMMZEFBL-KQQUZDAGSA-N</moldb-inchikey> <moldb-average-mass type="decimal">754.6859</moldb-average-mass> <moldb-mono-mass type="decimal">754.232029162</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>CHEM033980</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>279.04999999999995</moldb-polar-surface-area> <moldb-refractivity>177.72410000000005</moldb-refractivity> <moldb-polarizability>74.46084584400472</moldb-polarizability> <moldb-rotatable-bond-count>17</moldb-rotatable-bond-count> <moldb-acceptor-count>17</moldb-acceptor-count> <moldb-donor-count>8</moldb-donor-count> <moldb-pka-strongest-acidic>8.987373793929539</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.9814532563443565</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>1.12</moldb-alogps-logp> <moldb-alogps-logs>-3.22</moldb-alogps-logs> <moldb-alogps-solubility>4.53e-01 g/l</moldb-alogps-solubility> </compound>