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CHEBI:62725 - 4-methoxyglucobrassicin(1−)

ChEBI IDCHEBI:62725
ChEBI Name4-methoxyglucobrassicin(1−)
Stars
ASCII Name4-methoxyglucobrassicin(1-)
DefinitionAn indolylmethylglucosinolate that is the conjugate base of 4-methoxyglucobrassicin, obtained by deprotonation of the sulfo group.
Last Modified28 July 2014
SubmitterSteve
DownloadsMolfile
FormulaC17H21N2O10S2
Net Charge-1
Average Mass477.493
Monoisotopic Mass477.06431
SMILESCOc1cccc2ncc(CC(=NOS(=O)(=O)[O-])S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12
InChIInChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/t11-,14-,15+,16-,17+/m1/s1
InChIKeyIIAGSABLXRZUSE-UFRBAHOGSA-M
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
4-methoxyglucobrassicin(1−) (CHEBI:62725) is a indolylmethylglucosinolate (CHEBI:24796)
4-methoxyglucobrassicin(1−) (CHEBI:62725) is conjugate base of 4-methoxyglucobrassicin (CHEBI:1890)
Incoming Relation(s)
4-methoxyglucobrassicin (CHEBI:1890) is conjugate acid of 4-methoxyglucobrassicin(1−) (CHEBI:62725)
IUPAC Name 
1-S-[2-(4-methoxy-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-β-D-glucopyranose
Synonym  Source
4-methoxyglucobrassicin anionChEBI
Manual XrefsDatabases
C08423KEGG COMPOUND
4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATEMetaCyc
C00000128KNApSAcK
Registry NumbersSources
Reaxys:5466754Reaxys
CAS:83327-21-3KEGG COMPOUND