EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:187898 - (Z)-glucobrassicin(1−)

Default Structure
ChEBI IDCHEBI:187898
ChEBI Name(Z)-glucobrassicin(1−)
Stars
ASCII Name(Z)-glucobrassicin(1-)
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC16H19N2O9S2
Net Charge-1
Average Mass447.467
Monoisotopic Mass447.05375
SMILESO=S(=O)([O-])O/N=C(/Cc1cnc2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/b18-12-/t11-,13-,14+,15-,16+/m1/s1
InChIKeyDNDNWOWHUWNBCK-PIAXYHQTSA-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)
(Z)-glucobrassicin(1−) (CHEBI:187898) is a indolylmethylglucosinolate (CHEBI:24796)
UniProt Name  Source
(Z)-glucobrassicinUniProt
Manual XrefsDatabases
CPD-1863MetaCyc