sinigrin

Chemical Formula:

C₁₀H₁₆NO₉S₂

Molecular Weight:

358.358 Daltons

Monoisotopic Mass:

359.03447252980004 Daltons

SMILES:

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

InChI:

1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6+/t5-,7-,8+,9-,10+/m1/s1

InChIKey:

PHZOWSSBXJXFOR-PTGZALFTSA-M

Synonyms

Databases

MetaCyc: 2-PROPENYL-GLUCOSINOLATE

MetaboLights: MTBLC9162

HMDB: HMDB34070

ChemSpider: 5447166

ChEBI: 9162

PubChem (CID): 7098673

KEGG: C08427

Seed: cpd05338

MetaNetX: MNXM12941