4-hydroxyglucobrassicin

Chemical Formula:

C₁₆H₁₉N₂O₁₀S₂

Molecular Weight:

463.453 Daltons

Monoisotopic Mass:

464.05593625340003 Daltons

SMILES:

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

InChI:

1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/b18-11+/t10-,13-,14+,15-,16+/m1/s1

InChIKey:

CSMYCLLHRFFFLG-ABVFHMHLSA-M

Synonyms

4-hydroxyindol-3-ylmethylglucosinolate
4-hydroxy-3-indolylmethyl-glucosinolate
1-S-[2-(4-hydroxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-β-D-glucopyranose

Databases

MetaCyc: 4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE

PubChem (CID): 9548896

ChEBI: 62724

KNApSAcK: C00000127

CAS: 83327-20-2

KEGG: C08422

Seed: cpd05333

MetaNetX: MNXM10200