27912 <common-name>Lucyobroside</common-name> <description nil="true"/> <cas>189272-90-0</cas> <pubchem-id nil="true"/> <chemical-formula>C39H73NO9</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">2016-05-25T23:14:55Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:20Z</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>CCCCCCCCCCCCC(O)C(\O)=N\C(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCCCCC</moldb-smiles> <moldb-formula>C39H73NO9</moldb-formula> <moldb-inchi>InChI=1S/C39H73NO9/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-19-14-12-10-8-6-4-2/h18,20,25,27,31-37,39,41-46H,3-17,19,21-24,26,28-30H2,1-2H3,(H,40,47)/b20-18+,27-25+</moldb-inchi> <moldb-inchikey>ILIBLZKROFPFRG-OQHYMBEVSA-N</moldb-inchikey> <moldb-average-mass type="decimal">699.9982</moldb-average-mass> <moldb-mono-mass type="decimal">699.528532939</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>CHEM026807</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>172.42999999999998</moldb-polar-surface-area> <moldb-refractivity>196.71850000000003</moldb-refractivity> <moldb-polarizability>86.24017256774326</moldb-polarizability> <moldb-rotatable-bond-count>31</moldb-rotatable-bond-count> <moldb-acceptor-count>10</moldb-acceptor-count> <moldb-donor-count>7</moldb-donor-count> <moldb-pka-strongest-acidic>5.537701409679352</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>1.815812783268674</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>6.47</moldb-alogps-logp> <moldb-alogps-logs>-5.23</moldb-alogps-logs> <moldb-alogps-solubility>4.12e-03 g/l</moldb-alogps-solubility> </compound>