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CHEBI:5401 - glucocleomin(1−)

ChEBI IDCHEBI:5401
ChEBI Nameglucocleomin(1−)
Stars
ASCII Nameglucocleomin(1-)
DefinitionA hydroxy-alkylglucosinolate that is 2-methylbutylglucosinolate which has been hydroxylated at the 2-position of the 2-methylbutyl chain.
Last Modified3 August 2014
DownloadsMolfile
FormulaC12H22NO10S2
Net Charge-1
Average Mass404.439
Monoisotopic Mass404.06906
SMILESCCC(C)(O)CC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/p-1/t6-,8-,9+,10-,11+,12?/m1/s1
InChIKeyJEOJIKMFKHSAJU-IGHGXYNPSA-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)
glucocleomin(1−) (CHEBI:5401) has functional parent 2-methylbutylglucosinolate (CHEBI:36449)
glucocleomin(1−) (CHEBI:5401) is a hydroxy-alkylglucosinolate (CHEBI:62652)
glucocleomin(1−) (CHEBI:5401) is conjugate base of glucocleomin (CHEBI:79362)
Incoming Relation(s)
glucocleomin (CHEBI:79362) is conjugate acid of glucocleomin(1−) (CHEBI:5401)
IUPAC Name 
1-S-[3-hydroxy-3-methyl-N-(sulfonatooxy)pentanimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
2-hydroxy-2-methylbutylglucosinolateIUPAC
2-Hydroxy-2-methylbutyl glucosinolateKEGG COMPOUND
Manual XrefsDatabases
C08406KEGG COMPOUND
C00001467KNApSAcK
Registry NumbersSources
CAS:36286-64-3KEGG COMPOUND