glucoiberverin

Chemical Formula:

C₁₁H₂₀NO₉S₃

Molecular Weight:

406.46 Daltons

Monoisotopic Mass:

407.0378433482 Daltons

SMILES:

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

InChI:

1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7+/t6-,8-,9+,10-,11+/m1/s1

InChIKey:

ZCZCVJVUJGULMO-BZVDQRPCSA-M

Synonyms

3-(methylthio)propyl-glucosinolate
3-(methylsulfanyl)propyl-glucosinolate

Databases

MetaCyc: 3-METHYLTHIOPROPYL-GLUCOSINOLATE

PubChem (CID): 9548637

MetaboLights: MTBLC5407

ChEBI: 5407

KEGG: C08412

Seed: cpd05324

MetaNetX: MNXM55138