25580 <common-name>Mocimycin</common-name> <description nil="true"/> <cas>50935-71-2</cas> <pubchem-id nil="true"/> <chemical-formula>C43H60N2O12</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">2016-05-25T21:43:29Z</created-at> <updated-at type="dateTime">2016-11-09T01:17:54Z</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>CCC(C(=O)NC\C=C/C=C(\C)C(OC)C(C)C1OC(\C=C/C=C/C=C(/C)C(=O)C2=C(O)C=CNC2=O)C(O)C1O)C1(O)OC(\C=C\C=C/C)C(C)(C)C(O)C1O</moldb-smiles> <moldb-formula>C43H60N2O12</moldb-formula> <moldb-inchi>InChI=1S/C43H60N2O12/c1-9-11-13-21-31-42(6,7)38(50)39(51)43(54,57-31)28(10-2)40(52)44-23-17-16-19-26(4)36(55-8)27(5)37-35(49)34(48)30(56-37)20-15-12-14-18-25(3)33(47)32-29(46)22-24-45-41(32)53/h9,11-22,24,27-28,30-31,34-39,48-51,54H,10,23H2,1-8H3,(H,44,52)(H2,45,46,53)/b11-9-,14-12+,17-16-,20-15-,21-13+,25-18-,26-19+</moldb-inchi> <moldb-inchikey>HMSYAPGFKGSXAJ-RJRFLOHHSA-N</moldb-inchikey> <moldb-average-mass type="decimal">796.9427</moldb-average-mass> <moldb-mono-mass type="decimal">796.414625394</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>CHEM024475</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>224.33999999999992</moldb-polar-surface-area> <moldb-refractivity>222.8806</moldb-refractivity> <moldb-polarizability>85.9091641936607</moldb-polarizability> <moldb-rotatable-bond-count>17</moldb-rotatable-bond-count> <moldb-acceptor-count>12</moldb-acceptor-count> <moldb-donor-count>8</moldb-donor-count> <moldb-pka-strongest-acidic>8.115957644445981</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.4466429581990594</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>3.79</moldb-alogps-logp> <moldb-alogps-logs>-5.07</moldb-alogps-logs> <moldb-alogps-solubility>6.74e-03 g/l</moldb-alogps-solubility> </compound>