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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
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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-
1
H
-
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
Type
Source
16658130
PubMed citation
Europe PMC
Last Modified
23 July 2014