5-(methylsulfinyl)pentyl-glucosinolate

Chemical Formula:

C₁₃H₂₄NO₁₀S₃

Molecular Weight:

450.513 Daltons

Monoisotopic Mass:

451.0640580987 Daltons

SMILES:

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

InChI:

1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/p-1/b14-9+/t8-,10-,11+,12-,13+,26?/m1/s1

InChIKey:

HUCGRJSHMZWRQQ-LPXZBHKBSA-M

Databases

MetaCyc: CPDQT-284

ChEBI: 5395

PubChem (CID): 9548645

KNApSAcK: C00007345

MetaNetX: MNXM55113

KEGG: C08400