24971 <common-name>8-Methylsulfinyloctyl glucosinolate</common-name> <description nil="true"/> <cas>21973-60-4</cas> <pubchem-id nil="true"/> <chemical-formula>C16H31NO10S3</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">2016-05-25T21:20:20Z</created-at> <updated-at type="dateTime">2016-11-09T01:17:47Z</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>CS(=O)CCCCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O</moldb-smiles> <moldb-formula>C16H31NO10S3</moldb-formula> <moldb-inchi>InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/t11-,13-,14+,15-,16+,29?/m1/s1</moldb-inchi> <moldb-inchikey>GPMDJOOLATZDQL-AOUBEFMNSA-N</moldb-inchikey> <moldb-average-mass type="decimal">493.613</moldb-average-mass> <moldb-mono-mass type="decimal">493.111008287</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>CHEM023866</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>{[(9-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}nonylidene)amino]oxy}sulfonic acid</iupac> </compound>