CHEBI:79311 - glucoraphanin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name glucoraphanin
ChEBI ID CHEBI:79311
Definition A thia-glucosinolic acid that is glucoerucin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Wikipedia License
Waiting for wikipedia content
Read full article at Wikipedia
Formula C12H23NO10S3
Net Charge 0
Average Mass 437.510
Monoisotopic Mass 437.04841
InChI InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1
InChIKey GMMLNKINDDUDCF-BYNGITTOSA-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)/CCCCS(C)=O
Metabolite of Species Details
Brassica oleracea var. italica (NCBI:txid36774) 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 glucoraphanin (CHEBI:79311) has functional parent glucoerucin (CHEBI:79325)
glucoraphanin (CHEBI:79311) is a sulfoxide (CHEBI:22063)
glucoraphanin (CHEBI:79311) is a thia-alkylglucosinolic acid (CHEBI:79322)
glucoraphanin (CHEBI:79311) is conjugate acid of glucoraphanin(1−) (CHEBI:5415)
Incoming glucoraphanin(1−) (CHEBI:5415) is conjugate base of glucoraphanin (CHEBI:79311)
IUPAC Name
1-S-[(1Z)-5-(methylsulfinyl)-N-(sulfooxy)pentanimidoyl]-1-thio-β-D-glucopyranose
Synonym Source
4-Methylsulfinylbutyl glucosinolate KEGG COMPOUND
Manual Xrefs Databases
C00007545 KNApSAcK
C08419 KEGG COMPOUND
Glucoraphanin Wikipedia
HMDB0038404 HMDB
View more database links
Registry Numbers Types Sources
21414-41-5 CAS Registry Number ChemIDplus
8167699 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
23110644 PubMed citation Europe PMC
24054222 PubMed citation Europe PMC
24170324 PubMed citation Europe PMC
Last Modified
18 March 2016