CHEBI:79324 - glucoberteroin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name glucoberteroin
ChEBI ID CHEBI:79324
Definition A thia-alkylglucosinolic acid that consists of 1-thio-β-D-glucopyranose attached to a 6-(methylsulfanyl)-N-(sulfooxy)hexanimidoyl group at the anomeric sulfur.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C13H25NO9S3
Net Charge 0
Average Mass 435.538
Monoisotopic Mass 435.06914
InChI InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/b14-9-/t8-,10-,11+,12-,13+/m1/s1
InChIKey MEFPHTVXBPLRLX-CBEPRAPJSA-N
SMILES [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCSC
Metabolite of Species Details
Aurinia (NCBI:txid169390) See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via glucosinolic acid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing glucoberteroin (CHEBI:79324) is a organic sulfide (CHEBI:16385)
glucoberteroin (CHEBI:79324) is a thia-alkylglucosinolic acid (CHEBI:79322)
glucoberteroin (CHEBI:79324) is conjugate acid of glucoberteroin(1−) (CHEBI:5396)
Incoming glucoalyssin (CHEBI:5395) has functional parent glucoberteroin (CHEBI:79324)
glucoberteroin(1−) (CHEBI:5396) is conjugate base of glucoberteroin (CHEBI:79324)
IUPAC Name
1-S-[(1Z)-6-(methylsulfanyl)-N-(sulfooxy)hexanimidoyl]-1-thio-β-D-glucopyranose
Synonym Source
5-Methylthiopentyl glucosinolate KEGG COMPOUND
Manual Xrefs Databases
C00007593 KNApSAcK
C08401 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
1441079 Reaxys Registry Number Reaxys
29611-01-6 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
22083920 PubMed citation Europe PMC
22162169 PubMed citation Europe PMC
24354202 PubMed citation Europe PMC
Last Modified
18 March 2016