27377 <common-name>Cyanidin 3-O-(6-trans-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C35H35O17</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">2016-05-25T22:53:50Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:14Z</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](O[C@H]2[C@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</moldb-smiles> <moldb-formula>C35H35O17</moldb-formula> <moldb-inchi>InChI=1S/C35H34O17/c36-13-25-28(43)31(46)34(50-25)52-33-30(45)29(44)26(14-47-27(42)8-3-15-1-5-17(37)6-2-15)51-35(33)49-24-12-19-21(40)10-18(38)11-23(19)48-32(24)16-4-7-20(39)22(41)9-16/h1-12,25-26,28-31,33-36,43-46H,13-14H2,(H4-,37,38,39,40,41,42)/p+1/t25-,26-,28+,29-,30+,31-,33-,34+,35-/m1/s1</moldb-inchi> <moldb-inchikey>MKFRVEBQJPDQQX-LEHVFQNWSA-O</moldb-inchikey> <moldb-average-mass type="decimal">727.6422</moldb-average-mass> <moldb-mono-mass type="decimal">727.187424694</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>CHEM026272</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>278.65999999999997</moldb-polar-surface-area> <moldb-refractivity>184.25690000000003</moldb-refractivity> <moldb-polarizability>72.10192459555563</moldb-polarizability> <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count> <moldb-acceptor-count>15</moldb-acceptor-count> <moldb-donor-count>10</moldb-donor-count> <moldb-pka-strongest-acidic>6.387902855848704</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.67926738146004</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>2.66</moldb-alogps-logp> <moldb-alogps-logs>-3.56</moldb-alogps-logs> <moldb-alogps-solubility>2.13e-01 g/l</moldb-alogps-solubility> </compound>