7-(methylsulfanyl)heptyl-glucosinolate

Chemical Formula:

C₁₅H₂₈NO₉S₃

Molecular Weight:

462.567 Daltons

Monoisotopic Mass:

463.100443605 Daltons

SMILES:

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

InChI:

1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/p-1/b16-11+/t10-,12-,13+,14-,15+/m1/s1

InChIKey:

SJHVRBSHKTUXLG-MFIRQCQASA-M

Synonyms

7-(methylthio)heptyl-glucosinolate

Databases

MetaCyc: CPDQT-296

PubChem (CID): 44237368

KNApSAcK: C00007353

Seed: cpd17441

ChEBI: 80988

MetaNetX: MNXM10426

KEGG: C17252