24875 <common-name>12-Hydroxyjasmonic acid glucoside</common-name> <description nil="true"/> <cas>120399-24-8</cas> <pubchem-id nil="true"/> <chemical-formula>C18H28O9</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">2016-05-25T21:17:00Z</created-at> <updated-at type="dateTime">2016-11-09T01:17:46Z</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>OC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@@H](CC(O)=O)CCC2=O)[C@H](O)[C@@H](O)[C@@H]1O</moldb-smiles> <moldb-formula>C18H28O9</moldb-formula> <moldb-inchi>InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1-/t10-,11-,13-,15-,16+,17-,18-/m1/s1</moldb-inchi> <moldb-inchikey>JFDNMLUPLXZXGV-RKAGECJXSA-N</moldb-inchikey> <moldb-average-mass type="decimal">388.4095</moldb-average-mass> <moldb-mono-mass type="decimal">388.173332494</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>CHEM023770</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>153.75</moldb-polar-surface-area> <moldb-refractivity>92.89850000000001</moldb-refractivity> <moldb-polarizability>39.53785887107176</moldb-polarizability> <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count> <moldb-acceptor-count>9</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>4.4626287129632365</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.981083411872574</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>-0.28</moldb-alogps-logp> <moldb-alogps-logs>-2.01</moldb-alogps-logs> <moldb-alogps-solubility>3.79e+00 g/l</moldb-alogps-solubility> </compound>