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CHEBI:5402 - glucocochlearin(1−)

ChEBI IDCHEBI:5402
ChEBI Nameglucocochlearin(1−)
Stars
ASCII Nameglucocochlearin(1-)
DefinitionAn alkylglucosinolate that is the conjugate base of glucocochlearin.
Last Modified11 March 2016
DownloadsMolfile
FormulaC11H20NO9S2
Net Charge-1
Average Mass374.413
Monoisotopic Mass374.05850
SMILESCCC(C)/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-10-/t5?,6-,7-,8+,9-,11+/m1/s1
InChIKeyTUSWQPFNQXCPGB-ANPCENJRSA-M
Species of MetaboliteComponentSourceComments
Armoracia rusticana (ncbitaxon:3704) - PubMed (22779710)
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)
glucocochlearin(1−) (CHEBI:5402) is a alkylglucosinolate (CHEBI:36445)
glucocochlearin(1−) (CHEBI:5402) is conjugate base of glucocochlearin (CHEBI:79329)
Incoming Relation(s)
glucocochlearin (CHEBI:79329) is conjugate acid of glucocochlearin(1−) (CHEBI:5402)
IUPAC Name 
1-S-[(1Z)-2-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
GlucocochlearinKEGG COMPOUND
sec-butylglucosinolateChEBI
1-methylpropylglucosinolateChEBI
1-Methylpropyl glucosinolateKEGG COMPOUND
Manual XrefsDatabases
C08407KEGG COMPOUND
C00001468KNApSAcK
Registry NumbersSources
CAS:499-24-1KEGG COMPOUND