31645 <common-name>Quassimarin</common-name> <description nil="true"/> <cas>59938-97-5</cas> <pubchem-id nil="true"/> <chemical-formula>C27H36O11</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">2016-05-26T01:58:06Z</created-at> <updated-at type="dateTime">2016-11-09T01:19:05Z</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>CCC(C)(OC(C)=O)C(=O)OC1C2C3(C)OCC22C(CC4C(C)=CC(=O)C(O)C4(C)C2C(O)C3O)OC1=O</moldb-smiles> <moldb-formula>C27H36O11</moldb-formula> <moldb-inchi>InChI=1S/C27H36O11/c1-7-24(4,38-12(3)28)23(34)37-17-19-26(6)21(32)16(30)18-25(5)13(11(2)8-14(29)20(25)31)9-15(36-22(17)33)27(18,19)10-35-26/h8,13,15-21,30-32H,7,9-10H2,1-6H3</moldb-inchi> <moldb-inchikey>FXMIXHYJCNZLFE-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">536.5681</moldb-average-mass> <moldb-mono-mass type="decimal">536.225761994</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>CHEM030540</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>12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-en-3-yl 2-(acetyloxy)-2-methylbutanoate</iupac> </compound>