glucoerucin(1-) (CHEBI:5404)

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CHEBI:5404 - glucoerucin(1−)

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ChEBI Name	glucoerucin(1−)

ChEBI ID	CHEBI:5404

ChEBI ASCII Name	glucoerucin(1-)

Definition	A thia-alkylglucosinolate that has a 4-(methylsulfanyl)butyl side chain attached to the sulfonated oxime group.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formulae

C12H22NO9S3
C12H22NO9S3

Net Charge

-1

Average Mass

420.503

Monoisotopic Mass

420.04622

InChI

InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8-/t7-,9-,10+,11-,12+/m1/s1

InChIKey

GKUMMDFLKGFCKH-AHMUMSBHSA-M

SMILES

[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCSC

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 glucosinolate )

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	glucoerucin(1−) (CHEBI:5404) has functional parent butylglucosinolate (CHEBI:36448) glucoerucin(1−) (CHEBI:5404) is a ω-[(methylsulfanyl)alkyl]glucosinolate (CHEBI:136434) glucoerucin(1−) (CHEBI:5404) is a (Z)-glucosinolate(1−) (CHEBI:183098) glucoerucin(1−) (CHEBI:5404) is conjugate base of glucoerucin (CHEBI:79325)

Incoming	glucoerucin (CHEBI:79325) is conjugate acid of glucoerucin(1−) (CHEBI:5404)

IUPAC Name

1-S-[(1Z)-5-(methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-β-D-glucopyranose

Synonyms	Sources
4-methylthiobutylglucosinolate	ChEBI
Glucoerucin	KEGG COMPOUND
glucoerucin	UniProt

Manual Xref	Database
C08409	KEGG COMPOUND
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Registry Numbers

Types

Sources

21973-56-8

CAS Registry Number

KEGG COMPOUND

3916831

Reaxys Registry Number

Reaxys

3916831

Beilstein Registry Number

Beilstein

7727878

Note: (2006-09-01) Z stereomer

Note: (2011-07-28) Z stereomer