8711 <common-name>TANNIC ACID</common-name> <description nil="true"/> <cas>1401-55-4</cas> <pubchem-id>16129878</pubchem-id> <chemical-formula>C76H52O46</chemical-formula> <weight>1701.2</weight> <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">2016-05-19T02:28:03Z</created-at> <updated-at type="dateTime">2026-05-14T19:05:33Z</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>DB09372</drugbank-id> <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>[H][C@]1(COC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)O[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@]([H])(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@]1([H])OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1</moldb-smiles> <moldb-formula>C76H52O46</moldb-formula> <moldb-inchi>InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1</moldb-inchi> <moldb-inchikey>LRBQNJMCXXYXIU-PPKXGCFTSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1701.206</moldb-average-mass> <moldb-mono-mass type="decimal">1700.172974194</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>13.51</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>17286666</chemspider-id> <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>CHEM007606</chemdb-id> <dsstox-id>DTXSID2026076</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00014144</susdat-id> <iupac>(2R,3R,4S,5R)-4,5,6-tris[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-2-{[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]methyl}oxan-3-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate</iupac> <moldb-polar-surface-area>777.9800000000008</moldb-polar-surface-area> <moldb-refractivity>393.5703999999992</moldb-refractivity> <moldb-polarizability>159.31420845840745</moldb-polarizability> <moldb-rotatable-bond-count>31</moldb-rotatable-bond-count> <moldb-acceptor-count>36</moldb-acceptor-count> <moldb-donor-count>25</moldb-donor-count> <moldb-pka-strongest-acidic>7.605963885458599</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.773003704204116</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>11</moldb-number-of-rings> <moldb-alogps-logp>4.73</moldb-alogps-logp> <moldb-alogps-logs>-3.62</moldb-alogps-logs> <moldb-alogps-solubility>4.07e-01 g/l</moldb-alogps-solubility> </compound>