42613 <common-name>1,5-Diferuloylquinic acid</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C27H28O12</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">2016-05-27T01:33:05Z</created-at> <updated-at type="dateTime">2016-11-09T01:22:29Z</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>COC1=CC(\C=C\C(=O)O[C@@]2(C[C@@H](O)[C@H](O)[C@@H](C2)OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)=CC=C1O</moldb-smiles> <moldb-formula>C27H28O12</moldb-formula> <moldb-inchi>InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(26(34)35,13-19(30)25(22)33)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,33H,13-14H2,1-2H3,(H,34,35)/b9-5+,10-6+/t19-,22-,25+,27-/m1/s1</moldb-inchi> <moldb-inchikey>YSOVEZGZSWEECD-HPMQQOSDSA-N</moldb-inchikey> <moldb-average-mass type="decimal">544.504</moldb-average-mass> <moldb-mono-mass type="decimal">544.15807636</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>CHEM041508</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>189.27999999999994</moldb-polar-surface-area> <moldb-refractivity>135.72879999999998</moldb-refractivity> <moldb-polarizability>54.40234781549908</moldb-polarizability> <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count> <moldb-acceptor-count>10</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>3.1777809585146306</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.2325629248174694</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>2.71</moldb-alogps-logp> <moldb-alogps-logs>-3.98</moldb-alogps-logs> <moldb-alogps-solubility>5.76e-02 g/l</moldb-alogps-solubility> </compound>