glucomalcommin

Chemical Formula:

C₁₇H₂₂NO₁₁S₂

Molecular Weight:

480.481 Daltons

Monoisotopic Mass:

481.0712519666 Daltons

SMILES:

C(OC(C1(C=CC=CC=1))=O)CCC(=NOS(=O)(=O)[O-])SC2(OC(CO)C(O)C(O)C(O)2)

InChI:

1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/p-1/b18-12+/t11-,13-,14+,15-,17+/m1/s1

InChIKey:

CGAALQATDWOQFD-DLRNHMSSSA-M

Synonyms

3-benzoyloxypropyl-glucosinolate

Databases

MetaCyc: 3-BENZOYLOXYPROPYL-GLUCOSINOLATE

PubChem (CID): 90658420

MetaNetX: MNXM14524