4-(methylsulfanyl)butyl-glucosinolate

Chemical Formula:

C₁₂H₂₂NO₉S₃

Molecular Weight:

420.487 Daltons

Monoisotopic Mass:

421.05349341240003 Daltons

SMILES:

CSCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1)

InChI:

1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8+/t7-,9-,10+,11-,12+/m1/s1

InChIKey:

GKUMMDFLKGFCKH-KALKGZTMSA-M

Synonyms

glucoerucin
4-(methylthio)butyl-glucosinolate

Databases

MetaCyc: CPDQT-281

PubChem (CID): 9548894

MetaboLights: MTBLC5404

HMDB: HMDB38403

KNApSAcK: C00007344

KEGG: C08409

ChEBI: 5404

MetaNetX: MNXM55131