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CHEBI:64965 - neoglucobrassicin(1−)

Default Structure
ChEBI IDCHEBI:64965
ChEBI Nameneoglucobrassicin(1−)
Stars
ASCII Nameneoglucobrassicin(1-)
DefinitionAn indolylmethylglucosinolate that is the conjugate base of neoglucobrassicin, obtained by deprotonation of the sulfo group.
Last Modified23 July 2014
Submittermwilliams
DownloadsMolfile
FormulaC17H21N2O10S2
Net Charge-1
Average Mass477.493
Monoisotopic Mass477.06431
SMILESCOn1cc(CC(=NOS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21
InChIInChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/t12-,14-,15+,16-,17+/m1/s1
InChIKeyPKKMITFKYRCCOL-CMZRPVNOSA-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)
neoglucobrassicin(1−) (CHEBI:64965) is a indolylmethylglucosinolate (CHEBI:24796)
neoglucobrassicin(1−) (CHEBI:64965) is conjugate base of neoglucobrassicin (CHEBI:27506)
Incoming Relation(s)
neoglucobrassicin (CHEBI:27506) is conjugate acid of neoglucobrassicin(1−) (CHEBI:64965)
IUPAC Name 
1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-β-D-glucopyranose
Synonym  Source
neoglucobrassicin anionChEBI
Manual XrefsDatabases
1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATEMetaCyc
C08424KEGG COMPOUND
Registry NumbersSources
Reaxys:20282418Reaxys