28316 <common-name>Neotheaflavin 3-gallate</common-name> <description nil="true"/> <cas>30462-34-1</cas> <pubchem-id nil="true"/> <chemical-formula>C36H28O16</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">2016-05-25T23:34:32Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:25Z</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>OC1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O</moldb-smiles> <moldb-formula>C36H28O16</moldb-formula> <moldb-inchi>InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)</moldb-inchi> <moldb-inchikey>KMJPKUVSXFVQGZ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">716.5979</moldb-average-mass> <moldb-mono-mass type="decimal">716.137734848</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>CHEM027211</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>284.35999999999996</moldb-polar-surface-area> <moldb-refractivity>180.03209999999996</moldb-refractivity> <moldb-polarizability>68.93330365077612</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>15</moldb-acceptor-count> <moldb-donor-count>11</moldb-donor-count> <moldb-pka-strongest-acidic>7.723329958929746</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.5471138921472773</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>7</moldb-number-of-rings> <moldb-alogps-logp>3.02</moldb-alogps-logp> <moldb-alogps-logs>-3.77</moldb-alogps-logs> <moldb-alogps-solubility>1.21e-01 g/l</moldb-alogps-solubility> </compound>