28935 <common-name>11-Deacetylvaltrate 11-(3-hydroxy-3-methylbutanoate)</common-name> <description nil="true"/> <cas>96681-66-2</cas> <pubchem-id nil="true"/> <chemical-formula>C25H36O9</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">2016-05-26T00:00:37Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:32Z</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>CC(C)CC(=O)OC1C=C2C(C(OC(=O)CC(C)C)OC=C2COC(=O)CC(C)(C)O)C11CO1</moldb-smiles> <moldb-formula>C25H36O9</moldb-formula> <moldb-inchi>InChI=1S/C25H36O9/c1-14(2)7-19(26)33-18-9-17-16(11-30-21(28)10-24(5,6)29)12-31-23(22(17)25(18)13-32-25)34-20(27)8-15(3)4/h9,12,14-15,18,22-23,29H,7-8,10-11,13H2,1-6H3</moldb-inchi> <moldb-inchikey>QHYRSOLVOPZTHU-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">480.5479</moldb-average-mass> <moldb-mono-mass type="decimal">480.23593275</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>CHEM027830</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>120.89000000000001</moldb-polar-surface-area> <moldb-refractivity>120.71249999999995</moldb-refractivity> <moldb-polarizability>50.83504205302755</moldb-polarizability> <moldb-rotatable-bond-count>13</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>15.129275848505497</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.7421063379382895</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>2.81</moldb-alogps-logp> <moldb-alogps-logs>-4.26</moldb-alogps-logs> <moldb-alogps-solubility>2.62e-02 g/l</moldb-alogps-solubility> </compound>