Ketcher 05031710252D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:80985

> <NAME>
3-Methylthiopropyl-desulfoglucosinolate

> <STAR>
2

> <SYNONYM>
Desulfoglucoibervirin

> <FORMULA>
C11H21NO6S2

> <MASS>
327.420

> <MONOISOTOPIC_MASS>
327.08103

> <CHARGE>
0

> <SMILES>
[C@@H]1([C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)O)S/C(/CCCSC)=N\O

> <INCHI>
InChI=1S/C11H21NO6S2/c1-19-4-2-3-7(12-17)20-11-10(16)9(15)8(14)6(5-13)18-11/h6,8-11,13-17H,2-5H2,1H3/b12-7-/t6-,8-,9+,10-,11+/m1/s1

> <INCHIKEY>
OYTRJEKRRFSKHF-IIPHORNXSA-N

> <KEGG_COMPOUND_ACCESSION>
C17244

$$$$