CHEBI:27842 - sulfoglucobrassicin

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ChEBI Name sulfoglucobrassicin
ChEBI ID CHEBI:27842
Definition An indolylmethylglucosinolic acid that is glucobrassicin bearing an additional sulfo group on the indole nitrogen.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:291, CHEBI:18639
Supplier Information
Download Molfile XML SDF
Formula C16H20N2O12S3
Net Charge 0
Average Mass 528.53100
Monoisotopic Mass 528.01784
InChI InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/t11-,13-,14+,15-,16+/m1/s1
InChIKey JZFQZINWXSEVSO-JZYAIQKZSA-N
SMILES OC[C@H]1O[C@@H](SC(Cc2cn(c3ccccc23)S(O)(=O)=O)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
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 sulfoglucobrassicin (CHEBI:27842) has functional parent glucobrassicin (CHEBI:29028)
sulfoglucobrassicin (CHEBI:27842) is a indolyl carbohydrate (CHEBI:24821)
sulfoglucobrassicin (CHEBI:27842) is a indolylmethylglucosinolic acid (CHEBI:79364)
sulfoglucobrassicin (CHEBI:27842) is conjugate acid of sulfoglucobrassicin(1−) (CHEBI:79365)
Incoming sulfoglucobrassicin(1−) (CHEBI:79365) is conjugate base of sulfoglucobrassicin (CHEBI:27842)
IUPAC Name
1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-β-D-glucopyranose
Synonyms Sources
(N-Sulfoindol-3-yl)methylglucosinolate KEGG COMPOUND
glucobrassicin-1-sulfonate ChEBI
Manual Xrefs Databases
C00001489 KNApSAcK
C08428 KEGG COMPOUND
View more database links
Registry Number Type Source
29702-28-1 CAS Registry Number KEGG COMPOUND
Citation Waiting for Citations Type Source
16658130 PubMed citation Europe PMC
Last Modified
23 July 2014