32209 <common-name>19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C32H46O16</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">2016-05-26T02:23:38Z</created-at> <updated-at type="dateTime">2016-11-09T01:19:12Z</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)(O)C1CC(=O)C2(C)C(CCC(C)(C(OC3OC(CO)C(O)C(O)C3O)C3=COC=C3)C22OC2C(O)=O)C1(CO)C(O)CC(O)=O</moldb-smiles> <moldb-formula>C32H46O16</moldb-formula> <moldb-inchi>InChI=1S/C32H46O16/c1-28(2,44)17-9-18(35)30(4)16(31(17,13-34)19(36)10-20(37)38)5-7-29(3,32(30)25(48-32)26(42)43)24(14-6-8-45-12-14)47-27-23(41)22(40)21(39)15(11-33)46-27/h6,8,12,15-17,19,21-25,27,33-34,36,39-41,44H,5,7,9-11,13H2,1-4H3,(H,37,38)(H,42,43)</moldb-inchi> <moldb-inchikey>MCCMYXSRCBDORE-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">686.698</moldb-average-mass> <moldb-mono-mass type="decimal">686.278585424</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>CHEM031104</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>277.4099999999999</moldb-polar-surface-area> <moldb-refractivity>157.62700000000007</moldb-refractivity> <moldb-polarizability>66.95386502569777</moldb-polarizability> <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count> <moldb-acceptor-count>15</moldb-acceptor-count> <moldb-donor-count>9</moldb-donor-count> <moldb-pka-strongest-acidic>3.6894089204618368</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.981083688337913</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>0.02</moldb-alogps-logp> <moldb-alogps-logs>-1.94</moldb-alogps-logs> <moldb-alogps-solubility>7.87e+00 g/l</moldb-alogps-solubility> </compound>