31775 <common-name>19'-Hexanoyloxymytiloxanthin</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C46H64O6</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">2016-05-26T02:04:20Z</created-at> <updated-at type="dateTime">2016-11-09T01:19:07Z</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>CCCCCC(=O)OC\C(=C\C=C/C(/C)=C\C=C\C=C(/C)\C=C/C=C(\C)C(=O)CC1(O)C(C)CC(=O)CC1(C)C)C#CC1=C(C)CC(O)CC1(C)C</moldb-smiles> <moldb-formula>C46H64O6</moldb-formula> <moldb-inchi>InChI=1S/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16-,21-17-,33-18+,34-19-,35-22+,38-23+</moldb-inchi> <moldb-inchikey>LIBOJHYHDLWKKI-ZOKYUFNTSA-N</moldb-inchikey> <moldb-average-mass type="decimal">712.9968</moldb-average-mass> <moldb-mono-mass type="decimal">712.47028978</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>CHEM030670</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>100.9</moldb-polar-surface-area> <moldb-refractivity>221.81390000000007</moldb-refractivity> <moldb-polarizability>86.40665146913348</moldb-polarizability> <moldb-rotatable-bond-count>18</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>13.97128555004294</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-1.1724262035265856</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>7.34</moldb-alogps-logp> <moldb-alogps-logs>-5.86</moldb-alogps-logs> <moldb-alogps-solubility>9.92e-04 g/l</moldb-alogps-solubility> </compound>