ID C0033  
Compound name 4-(Methylsulfinyl)butylglucosinolate
Stereochemistry -
Aracyc name 4-Methylsulfinylbutyl glucosinolate
External link   http://pmn.plantcyc.org/ARA/NEW-IMAGE?type=COMPOUND&object=CPDQT-280
Mass information 1st experiment  :  compound_URL_list_20130127_edit.txtLC-Q-TOF/MS (Negative ion mode)
2nd experiment  :  
Molecular Formula H22N1S3C12O10
Canonical SMILES C(O)C1(C(O)C(O)C(O)C(SC(=NOS(=O)(=O)[O-])CCCCS(=O)C)O1)
Molecular Weight 437.494
Pathway Information glucosinolate biosynthesis from dihomomethionine
CAS ID 21414-41-5
Synonym glucoraphanin; β-D-glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate); glucopyranose, 1-thio-, 1-[5-(methylsulfinyl)valerohydroximate] NO-(hydrogen sulfate); β-D-; 4-methylsulfinylbutyl glucosinolate
External ID PUBCHEM:9548633, LIGAND-CPD:C08419, CHEBI:5415, KNAPSACK:C00007545