CHEBI:1890 - 4-methoxyglucobrassicin

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ChEBI Name 4-methoxyglucobrassicin
ChEBI ID CHEBI:1890
Definition An indolylmethylglucosinolic acid that is glucobrassicin bearing a methoxy substituent at position 4 on the indole ring.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C17H22N2O10S2
Net Charge 0
Average Mass 478.49606
Monoisotopic Mass 478.07159
InChI InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1
InChIKey IIAGSABLXRZUSE-UFRBAHOGSA-N
SMILES COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS(O)(=O)=O)c12
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 4-methoxyglucobrassicin (CHEBI:1890) has functional parent glucobrassicin (CHEBI:29028)
4-methoxyglucobrassicin (CHEBI:1890) is a indolyl carbohydrate (CHEBI:24821)
4-methoxyglucobrassicin (CHEBI:1890) is a indolylmethylglucosinolic acid (CHEBI:79364)
4-methoxyglucobrassicin (CHEBI:1890) is conjugate acid of 4-methoxyglucobrassicin(1−) (CHEBI:62725)
Incoming 4-methoxyglucobrassicin(1−) (CHEBI:62725) is conjugate base of 4-methoxyglucobrassicin (CHEBI:1890)
IUPAC Name
1-S-[2-(4-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-β-D-glucopyranose
Synonyms Sources
4-Methoxy-3-indolylmethyl glucosinolate ChemIDplus
4-methoxy-3-indolylmethylglucosinolate ChEBI
4-Methoxyglucobrassicin KEGG COMPOUND
4-methoxyindol-3-ylmethylglucosinolate ChEBI
4-Moimg ChemIDplus
Manual Xrefs Databases
4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE MetaCyc
C00000128 KNApSAcK
C08423 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
8172830 Reaxys Registry Number Reaxys
8172830 Beilstein Registry Number Beilstein
83327-21-3 CAS Registry Number KEGG COMPOUND
83327-21-3 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
11397436 PubMed citation Europe PMC
17828429 PubMed citation Europe PMC
19567706 PubMed citation Europe PMC
Last Modified
23 July 2014