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
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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 Waiting for Citations Types Sources
23881053 PubMed citation Europe PMC
24678843 PubMed citation Europe PMC
24868877 PubMed citation Europe PMC
Last Modified
11 March 2016