CHEBI:79318 - glucobrassicanapin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name glucobrassicanapin
ChEBI ID CHEBI:79318
Definition An alkenylglucosinolic acid that consists of 1-thio-β-D-glucopyranose having a 6-[(sulfooxy)imino]hex-1-en-6-yl group attached to the anomeric sulfur.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C12H21NO9S2
Net Charge 0
Average Mass 387.429
Monoisotopic Mass 387.06577
InChI InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
InChIKey XMJFVIGTHMOGNZ-AHMUMSBHSA-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)/CCCC=C
Metabolite of Species Details
Brassica rapa subsp. pekinensis (NCBI:txid51351) 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 glucobrassicanapin (CHEBI:79318) is a alkenylglucosinolic acid (CHEBI:79315)
glucobrassicanapin (CHEBI:79318) is conjugate acid of glucobrassicanapin(1−) (CHEBI:5397)
Incoming gluconapoleiferin (CHEBI:79349) has functional parent glucobrassicanapin (CHEBI:79318)
glucobrassicanapin(1−) (CHEBI:5397) is conjugate base of glucobrassicanapin (CHEBI:79318)
IUPAC Name
1-S-[(1Z)-N-(sulfooxy)hex-5-enimidoyl]-1-thio-β-D-glucopyranose
Synonym Source
4-Pentenyl glucosinolate KEGG COMPOUND
Manual Xrefs Databases
C00001463 KNApSAcK
C08403 KEGG COMPOUND
HMDB0038417 HMDB
View more database links
Registry Numbers Types Sources
1440916 Reaxys Registry Number Reaxys
19041-10-2 CAS Registry Number ChemIDplus
Citations Types Sources
23881053 PubMed citation Europe PMC
24678843 PubMed citation Europe PMC
24868877 PubMed citation Europe PMC
Last Modified
11 March 2016