29754 <common-name>1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside</common-name> <description nil="true"/> <cas>251905-98-3</cas> <pubchem-id nil="true"/> <chemical-formula>C16H24O9</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">2016-05-26T00:35:52Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:44Z</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=C(OC)C=C(C=C1)C(CO)OC1OC(CO)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C16H24O9</moldb-formula> <moldb-inchi>InChI=1S/C16H24O9/c1-22-9-4-3-8(5-10(9)23-2)11(6-17)24-16-15(21)14(20)13(19)12(7-18)25-16/h3-5,11-21H,6-7H2,1-2H3</moldb-inchi> <moldb-inchikey>SXOCFAICCRYBCD-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">360.3564</moldb-average-mass> <moldb-mono-mass type="decimal">360.142032366</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>CHEM028649</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>138.07</moldb-polar-surface-area> <moldb-refractivity>84.1761</moldb-refractivity> <moldb-polarizability>35.38670657492088</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>9</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>12.208087639939693</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.9810836962722167</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>-0.99</moldb-alogps-logp> <moldb-alogps-logs>-1.58</moldb-alogps-logs> <moldb-alogps-solubility>9.54e+00 g/l</moldb-alogps-solubility> </compound>