27198 <common-name>Oenothein A</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C102H72O66</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">2016-05-25T22:47:06Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:12Z</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>OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C3OC4=C(O)C(O)=C(O)C(=C4)C(=O)OC4C(O)C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(OC7=C(O)C(O)=C(O)C=C7C(=O)OC7C(O)OC(COC2=O)C(OC(=O)C1=C3)C7OC(=O)C1=CC(O)=C(O)C(O)=C1)C=C6C(=O)OCC5OC4OC(=O)C1=CC(O)=C(O)C(O)=C1</moldb-smiles> <moldb-formula>C102H72O66</moldb-formula> <moldb-inchi>InChI=1S/C102H72O66/c103-31-1-19(2-32(104)56(31)115)88(137)164-84-81-47(17-152-91(140)22-7-37(109)59(118)68(127)49(22)50-24(95(144)161-81)9-39(111)60(119)69(50)128)157-100(149)86(84)166-98(147)30-11-41(113)63(122)76(135)79(30)156-45-13-26-53(72(131)66(45)125)54-27-14-42(64(123)73(54)132)154-43-15-28(55(114)74(133)67(43)126)97(146)163-83-77(136)80-46(159-102(83)168-90(139)21-5-35(107)58(117)36(108)6-21)16-151-92(141)25-12-44(65(124)71(130)52(25)51-23(94(143)160-80)8-38(110)61(120)70(51)129)155-78-29(10-40(112)62(121)75(78)134)99(148)167-87-85(165-89(138)20-3-33(105)57(116)34(106)4-20)82(162-96(27)145)48(158-101(87)150)18-153-93(26)142/h1-15,46-48,77,80-87,100-136,149-150H,16-18H2</moldb-inchi> <moldb-inchikey>VIYPHOKMSVCJRH-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">2353.6235</moldb-average-mass> <moldb-mono-mass type="decimal">2352.227767356</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>CHEM026093</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>3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-{[4,5,6,19,20,21,29,30,31,37,46,47,50,51,58,59,63-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-11,57-bis(3,4,5-trihydroxybenzoyloxy)-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.3¹³,²⁴.2²³,²⁶.1³,⁷.1¹⁰,¹⁴.0¹⁷,²².0²⁸,³³.0³⁹,⁵⁶.0⁴³,⁴⁸.0⁴⁹,⁵³]tetrahexaconta-1(51),3,5,7(64),17(22),18,20,23(59),24,26(58),28,30,32,43(48),44,46,49,52-octadecaen-45-yl]oxy}-3,4,5-trihydroxybenzoate</iupac> </compound>