30642 <common-name>Petasitin</common-name> <description nil="true"/> <cas>19887-90-2</cas> <pubchem-id nil="true"/> <chemical-formula>C20H28O4</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">2016-05-26T01:13:48Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:54Z</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>C\C=C(/C)C(=O)OC1CCC2=CC(=O)C(=CC2(C)C1C)C(C)(C)O</moldb-smiles> <moldb-formula>C20H28O4</moldb-formula> <moldb-inchi>InChI=1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7+</moldb-inchi> <moldb-inchikey>ITHGBLBTVGSKLJ-KPKJPENVSA-N</moldb-inchikey> <moldb-average-mass type="decimal">332.4339</moldb-average-mass> <moldb-mono-mass type="decimal">332.198759384</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>CHEM029537</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>7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4,6,8a-hexahydronaphthalen-2-yl (2E)-2-methylbut-2-enoate</iupac> </compound>