neoglucobrassicin

Chemical Formula:

C₁₇H₂₁N₂O₁₀S₂

Molecular Weight:

477.48 Daltons

Monoisotopic Mass:

478.0715863176 Daltons

SMILES:

CON1(C3(C=CC=CC(C(=C1)CC(=NOS(=O)(=O)[O-])SC2(OC(CO)C(O)C(O)C(O)2))=3))

InChI:

1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/b18-13+/t12-,14-,15+,16-,17+/m1/s1

InChIKey:

PKKMITFKYRCCOL-RTLJINITSA-M

Synonyms

1-methoxy-3-indolylmethyl-glucosinolate

Databases

MetaCyc: 1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE

PubChem (CID): 9548575

HMDB: HMDB38384

ChEBI: 64965

ChemSpider: 20153885

KEGG: C08424

Seed: cpd05335

MetaNetX: MNXM19840