ID C0121  
Compound name Isoheptylglucosinolate
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Mass information 1st experiment  :  
2nd experiment  :  compound_URL_list_20130127_edit.txtLC-Q-TOF/MS (Negative ion mode)
Molecular Formula C14H26NO9S2-
Canonical SMILES CC(C)CCCC€C(=N/O[SH](=O)(=O)[O-])€SC(C(O)C1O)OC(CO)C1O
Molecular Weight 416.49
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