5-(methylsulfanyl)pentyl-glucosinolate

Chemical Formula:

C₁₃H₂₄NO₉S₃

Molecular Weight:

434.514 Daltons

Monoisotopic Mass:

435.06914347660006 Daltons

SMILES:

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

InChI:

1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/b14-9+/t8-,10-,11+,12-,13+/m1/s1

InChIKey:

MEFPHTVXBPLRLX-KHXSHCKASA-M

Synonyms

glucoberteroin
5-(methylthio)pentyl-glucosinolate

Databases

MetaCyc: CPDQT-286

MetaboLights: MTBLC5396

ChemSpider: 7827649

PubChem (CID): 9548726

KEGG: C08401

ChEBI: 5396

KNApSAcK: C00007593

MetaNetX: MNXM11687