32521 <common-name>Delphinidin 3-rhamnoside 5-glucoside</common-name> <description nil="true"/> <cas>53925-31-8</cas> <pubchem-id nil="true"/> <chemical-formula>C27H31O16</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">2016-05-26T02:38:14Z</created-at> <updated-at type="dateTime">2016-11-09T01:19:15Z</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>CC1OC(OC2=C([O+]=C3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C27H31O16</moldb-formula> <moldb-inchi>InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(39-8)42-16-6-11-14(40-25(16)9-2-12(30)19(33)13(31)3-9)4-10(29)5-15(11)41-27-24(38)22(36)20(34)17(7-28)43-27/h2-6,8,17-18,20-24,26-28,32,34-38H,7H2,1H3,(H3-,29,30,31,33)/p+1</moldb-inchi> <moldb-inchikey>IEMQNRLOUXMJQV-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal">611.5254</moldb-average-mass> <moldb-mono-mass type="decimal">611.161209944</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>CHEM031416</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>272.59</moldb-polar-surface-area> <moldb-refractivity>148.83910000000003</moldb-refractivity> <moldb-polarizability>57.90491168282743</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>15</moldb-acceptor-count> <moldb-donor-count>11</moldb-donor-count> <moldb-pka-strongest-acidic>6.612643591702931</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.6768343266176977</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>0.37</moldb-alogps-logp> <moldb-alogps-logs>-2.80</moldb-alogps-logs> <moldb-alogps-solubility>1.02e+00 g/l</moldb-alogps-solubility> </compound>