EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:27506 - neoglucobrassicin

Default Structure
ChEBI IDCHEBI:27506
ChEBI Nameneoglucobrassicin
Stars
DefinitionAn indolyl carbohydrate that is glucobrassicin methoxy substituted at position 1 of the indole moiety.
Secondary ChEBI IDsCHEBI:7503, CHEBI:25494
Last Modified28 July 2014
DownloadsMolfile
FormulaC17H22N2O10S2
Net Charge0
Average Mass478.501
Monoisotopic Mass478.07159
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)/t12-,14-,15+,16-,17+/m1/s1
InChIKeyPKKMITFKYRCCOL-CMZRPVNOSA-N
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 (CHEBI:27506) has functional parent glucobrassicin (CHEBI:29028)
neoglucobrassicin (CHEBI:27506) is a indolyl carbohydrate (CHEBI:24821)
neoglucobrassicin (CHEBI:27506) is a indolylmethylglucosinolic acid (CHEBI:79364)
neoglucobrassicin (CHEBI:27506) is conjugate acid of neoglucobrassicin(1−) (CHEBI:64965)
Incoming Relation(s)
neoglucobrassicin(1−) (CHEBI:64965) is conjugate base of neoglucobrassicin (CHEBI:27506)
IUPAC Name 
1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
1-Methoxy-3-indolylmethyl glucosinolateChemIDplus
1-Methoxy-3-indolylmethyl glucosinolateKEGG COMPOUND
1-Methoxy-3-indolylmethylglucosinolateKEGG COMPOUND
1-methoxyindol-3-ylmethylglucosinolateChEBI
MIMGChemIDplus
NeoglucobrassicinKEGG COMPOUND
Manual XrefsDatabases
1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATEMetaCyc
C00000126KNApSAcK
C08424KEGG COMPOUND
HMDB0038384HMDB
Registry NumbersSources
Reaxys:504892Reaxys
CAS:5187-84-8KEGG COMPOUND
CAS:5187-84-8ChemIDplus
Citations