CHEBI:27506 - neoglucobrassicin

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ChEBI Name neoglucobrassicin
ChEBI ID CHEBI:27506
Definition An indolyl carbohydrate that is glucobrassicin methoxy substituted at position 1 of the indole moiety.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:7503, CHEBI:25494
Supplier Information
Download Molfile XML SDF
Formula C17H22N2O10S2
Net Charge 0
Average Mass 478.49606
Monoisotopic Mass 478.07159
InChI InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/t12-,14-,15+,16-,17+/m1/s1
InChIKey PKKMITFKYRCCOL-CMZRPVNOSA-N
SMILES COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS(O)(=O)=O)c2ccccc12
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 neoglucobrassicin (CHEBI:27506) has functional parent glucobrassicin (CHEBI:29028)
neoglucobrassicin (CHEBI:27506) is a indolyl carbohydrate (CHEBI:24821)
neoglucobrassicin (CHEBI:27506) is a indolylmethylglucosinolic acid (CHEBI:79364)
neoglucobrassicin (CHEBI:27506) is conjugate acid of neoglucobrassicin(1−) (CHEBI:64965)
Incoming neoglucobrassicin(1−) (CHEBI:64965) is conjugate base of neoglucobrassicin (CHEBI:27506)
IUPAC Name
1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-β-D-glucopyranose
Synonyms Sources
1-Methoxy-3-indolylmethyl glucosinolate KEGG COMPOUND
1-Methoxy-3-indolylmethyl glucosinolate ChemIDplus
1-Methoxy-3-indolylmethylglucosinolate KEGG COMPOUND
1-methoxyindol-3-ylmethylglucosinolate ChEBI
MIMG ChemIDplus
Neoglucobrassicin KEGG COMPOUND
Manual Xrefs Databases
1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE MetaCyc
C00000126 KNApSAcK
C08424 KEGG COMPOUND
HMDB0038384 HMDB
View more database links
Registry Numbers Types Sources
504892 Reaxys Registry Number Reaxys
504892 Beilstein Registry Number Beilstein
5187-84-8 CAS Registry Number KEGG COMPOUND
5187-84-8 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
19567766 PubMed citation Europe PMC
Last Modified
28 July 2014