40601 <common-name>17-HDoHE</common-name> <description nil="true"/> <cas>90780-52-2</cas> <pubchem-id nil="true"/> <chemical-formula>C22H32O3</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">2016-05-26T17:13:33Z</created-at> <updated-at type="dateTime">2016-11-09T01:22:05Z</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>[H]\C(CC)=C(\[H])CC(O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCC(O)=O</moldb-smiles> <moldb-formula>C22H32O3</moldb-formula> <moldb-inchi>InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5+,8-6+,13-11+,14-12+,15-3+,19-16+</moldb-inchi> <moldb-inchikey>SWTYBBUBEPPYCX-NGJSVXFXSA-N</moldb-inchikey> <moldb-average-mass type="decimal">344.495</moldb-average-mass> <moldb-mono-mass type="decimal">344.23514489</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>CHEM039496</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>57.53</moldb-polar-surface-area> <moldb-refractivity>112.90469999999999</moldb-refractivity> <moldb-polarizability>41.43584969280508</moldb-polarizability> <moldb-rotatable-bond-count>14</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>4.885498553524893</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-1.6087106537078606</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>5.96</moldb-alogps-logp> <moldb-alogps-logs>-5.47</moldb-alogps-logs> <moldb-alogps-solubility>1.17e-03 g/l</moldb-alogps-solubility> </compound>