glucobrassicin

Chemical Formula:

C₁₆H₁₉N₂O₉S₂

Molecular Weight:

447.454 Daltons

Monoisotopic Mass:

448.06102163130004 Daltons

SMILES:

C2(=C(C1(C=CC=CC=1N2))CC(=NOS(=O)(=O)[O-])SC3(OC(CO)C(O)C(O)C(O)3))

InChI:

1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/b18-12+/t11-,13-,14+,15-,16+/m1/s1

InChIKey:

DNDNWOWHUWNBCK-NMIPTCLMSA-M

Synonyms

indolylmethyl glucosinolate
3-indolymethyl glucosinolate
3-indolymethyl-glucosinolate
indolylmethyl-glucosinolate
3-IMG

Databases

MetaCyc: CPD-1863

PubChem (CID): 6325229

ChEBI: 64962

ChemSpider: 20137088

KEGG: C05837

CAS: 4356-52-9

KNApSAcK: C00000125

MetaNetX: MNXM57381