32022 <common-name>Procyanidin B1 8-C-glucoside</common-name> <description nil="true"/> <cas>105371-28-6</cas> <pubchem-id nil="true"/> <chemical-formula>C36H36O17</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">2016-05-26T02:15:43Z</created-at> <updated-at type="dateTime">2016-11-09T01:19:10Z</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>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2O[C@@H]([C@H](O)[C@@H](C3=C(O)C=C(O)C4=C3O[C@@H]([C@@H](O)C4)C3=CC=C(O)C(O)=C3)C2=C(O)C=C1O)C1=CC=C(O)C(O)=C1</moldb-smiles> <moldb-formula>C36H36O17</moldb-formula> <moldb-inchi>InChI=1S/C36H36O17/c37-10-23-28(47)30(49)31(50)36(51-23)26-21(45)9-20(44)25-27(29(48)33(53-35(25)26)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-22(46)32(52-34(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,22-23,27-33,36-50H,7,10H2/t22-,23+,27-,28+,29+,30-,31+,32+,33+,36-/m0/s1</moldb-inchi> <moldb-inchikey>JBDZOCOBUGXPJW-DFVINFJYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">740.6608</moldb-average-mass> <moldb-mono-mass type="decimal">740.195249726</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>CHEM030917</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>310.90999999999997</moldb-polar-surface-area> <moldb-refractivity>179.62630000000004</moldb-refractivity> <moldb-polarizability>71.96031584971962</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>17</moldb-acceptor-count> <moldb-donor-count>14</moldb-donor-count> <moldb-pka-strongest-acidic>8.597723228319344</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-5.176584915395201</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>7</moldb-number-of-rings> <moldb-alogps-logp>1.21</moldb-alogps-logp> <moldb-alogps-logs>-2.80</moldb-alogps-logs> <moldb-alogps-solubility>1.17e+00 g/l</moldb-alogps-solubility> </compound>