32522 <common-name>Delphinidin 3-sambubioside</common-name> <description nil="true"/> <cas>53158-73-9</cas> <pubchem-id nil="true"/> <chemical-formula>C26H29O16</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">2016-05-26T02:38:17Z</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>OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O</moldb-smiles> <moldb-formula>C26H29O16</moldb-formula> <moldb-inchi>InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1</moldb-inchi> <moldb-inchikey>TWYYVOVDSNRIJM-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal">597.4989</moldb-average-mass> <moldb-mono-mass type="decimal">597.14555988</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>CHEM031417</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>144.6892</moldb-refractivity> <moldb-polarizability>56.39435726168077</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>16</moldb-acceptor-count> <moldb-donor-count>11</moldb-donor-count> <moldb-pka-strongest-acidic>6.366606855198211</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.6726879805135386</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>0.08</moldb-alogps-logp> <moldb-alogps-logs>-2.66</moldb-alogps-logs> <moldb-alogps-solubility>1.38e+00 g/l</moldb-alogps-solubility> </compound>