31759 <common-name>Deoxyloganic acid</common-name> <description nil="true"/> <cas>92842-56-3</cas> <pubchem-id nil="true"/> <chemical-formula>C16H24O9</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">2016-05-26T02:03:36Z</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>CC1CCC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O</moldb-smiles> <moldb-formula>C16H24O9</moldb-formula> <moldb-inchi>InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)</moldb-inchi> <moldb-inchikey>DSXFHNSGLYXPNG-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">360.3564</moldb-average-mass> <moldb-mono-mass type="decimal">360.142032366</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>CHEM030654</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>145.91</moldb-polar-surface-area> <moldb-refractivity>81.11280000000001</moldb-refractivity> <moldb-polarizability>35.59972753542546</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>9</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>4.334425979290826</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.9810847601512</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>-1.09</moldb-alogps-logp> <moldb-alogps-logs>-1.25</moldb-alogps-logs> <moldb-alogps-solubility>2.03e+01 g/l</moldb-alogps-solubility> </compound>