8-(methylsulfanyl)octyl-glucosinolate

Chemical Formula:

C₁₆H₃₀NO₉S₃

Molecular Weight:

476.594 Daltons

Monoisotopic Mass:

477.11609366920004 Daltons

SMILES:

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

InChI:

1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/p-1/b17-12+/t11-,13-,14+,15-,16+/m1/s1

InChIKey:

CWOJBEDMJKZKAB-STPBKMPXSA-M

Synonyms

8-(methylthio)octyl-glucosinolate

Databases

MetaCyc: CPDQT-300

PubChem (CID): 44237373

KNApSAcK: C00007356

Seed: cpd17443

ChEBI: 80989

MetaNetX: MNXM10453

KEGG: C17254