35606 <common-name>Quercetin 3-(2-caffeoylglucuronoside)</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C30H24O16</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">2016-05-26T04:57:51Z</created-at> <updated-at type="dateTime">2016-11-09T01:21:08Z</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>OC1C(O)C(OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O</moldb-smiles> <moldb-formula>C30H24O16</moldb-formula> <moldb-inchi>InChI=1S/C30H24O16/c31-13-9-18(36)21-19(10-13)43-25(12-3-5-15(33)17(35)8-12)26(22(21)38)45-30-28(24(40)23(39)27(46-30)29(41)42)44-20(37)6-2-11-1-4-14(32)16(34)7-11/h1-10,23-24,27-28,30-36,39-40H,(H,41,42)/b6-2+</moldb-inchi> <moldb-inchikey>OWFPENLVOZPLQP-QHHAFSJGSA-N</moldb-inchikey> <moldb-average-mass type="decimal">640.502</moldb-average-mass> <moldb-mono-mass type="decimal">640.10643472</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>CHEM034501</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>270.2</moldb-polar-surface-area> <moldb-refractivity>152.67240000000004</moldb-refractivity> <moldb-polarizability>60.028118988428766</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>15</moldb-acceptor-count> <moldb-donor-count>9</moldb-donor-count> <moldb-pka-strongest-acidic>2.7335821524469592</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-5.196081204934921</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>2.97</moldb-alogps-logp> <moldb-alogps-logs>-3.27</moldb-alogps-logs> <moldb-alogps-solubility>3.45e-01 g/l</moldb-alogps-solubility> </compound>