EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:5412 - gluconapoleiferin(1−)

ChEBI IDCHEBI:5412
ChEBI Namegluconapoleiferin(1−)
Stars
ASCII Namegluconapoleiferin(1-)
DefinitionA glucosinolate that is glucobrassicanapin which has been hydroxylated at the 3-position of the hex-5-enimidoyl chain.
Last Modified23 July 2014
DownloadsMolfile
FormulaC12H20NO10S2
Net Charge-1
Average Mass402.423
Monoisotopic Mass402.05341
SMILESC=CCC(O)CC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/t6?,7-,9-,10+,11-,12+/m1/s1
InChIKeyZEGLQSKFSKZGRO-IAYUFQOSSA-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)
gluconapoleiferin(1−) (CHEBI:5412) has functional parent glucobrassicanapin(1−) (CHEBI:5397)
gluconapoleiferin(1−) (CHEBI:5412) is a hydroxy-alkenylglucosinolate (CHEBI:62663)
gluconapoleiferin(1−) (CHEBI:5412) is conjugate base of gluconapoleiferin (CHEBI:79349)
Incoming Relation(s)
gluconapoleiferin (CHEBI:79349) is conjugate acid of gluconapoleiferin(1−) (CHEBI:5412)
IUPAC Name 
1-S-[3-hydroxy-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
GluconapoleiferinKEGG COMPOUND
2-hydroxypent-4-enylglucosinolateChEBI
2-hydroxy-4-pentenylglucosinolateChEBI
Manual XrefsDatabases
C08416KEGG COMPOUND
Registry NumbersSources
CAS:19764-03-5KEGG COMPOUND