glucoraphanin

Chemical Formula:

C₁₂H₂₂NO₁₀S₃

Molecular Weight:

436.486 Daltons

Monoisotopic Mass:

437.04840803449997 Daltons

SMILES:

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

InChI:

1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1

InChIKey:

GMMLNKINDDUDCF-RFOBZYEESA-M

Synonyms

4-(methylsulfinyl)butyl-glucosinolate

Databases

MetaCyc: CPDQT-280

HMDB: HMDB38404

ChemSpider: 7827556

PubChem (CID): 9548633

KEGG: C08419

ChEBI: 5415

KNApSAcK: C00007545

Seed: cpd05331

MetaNetX: MNXM8657