32881 <common-name>Gluconasturtiin</common-name> <description nil="true"/> <cas>499-30-9</cas> <pubchem-id>656555</pubchem-id> <chemical-formula>C15H21NO9S2</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">2016-05-26T02:54:44Z</created-at> <updated-at type="dateTime">2026-04-06T01:56:13Z</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>OCC1OC(S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C15H21NO9S2</moldb-formula> <moldb-inchi>InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+</moldb-inchi> <moldb-inchikey>CKIJIGYDFNXSET-LFIBNONCSA-N</moldb-inchikey> <moldb-average-mass type="decimal">423.459</moldb-average-mass> <moldb-mono-mass type="decimal">423.065772655</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>570929</chemspider-id> <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>CHEM031776</chemdb-id> <dsstox-id>DTXSID70964468</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00094479</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>166.10999999999999</moldb-polar-surface-area> <moldb-refractivity>94.74799999999998</moldb-refractivity> <moldb-polarizability>40.17247452398079</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>9</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>-3.4660234835634576</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-0.22043366849541168</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>-1.19</moldb-alogps-logp> <moldb-alogps-logs>-2.15</moldb-alogps-logs> <moldb-alogps-solubility>3.01e+00 g/l</moldb-alogps-solubility> </compound>