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> Main
CHEBI:80545 - indolylmethyl desulfoglucosinolate
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ChEBI Name
indolylmethyl desulfoglucosinolate
ChEBI ID
CHEBI:80545
Definition
A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of
N
-hydroxy(indol-3-yl)ethanethioamide with β-
D
-glucopyranose.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C16H20N2O6S
Net Charge
0
Average Mass
368.407
Monoisotopic Mass
368.10421
InChI
InChI=1S/C16H20N2O6S/c19-
7-
11-
13(20)
14(21)
15(22)
16(24-
11)
25-
12(18-
23)
5-
8-
6-
17-
10-
4-
2-
1-
3-
9(8)
10/h1-
4,6,11,13-
17,19-
23H,5,7H2/t11-
,13-
,14+,15-
,16+/m1/s1
InChIKey
CWNIQCOMWQROPA-JZYAIQKZSA-N
SMILES
[C@H]1(SC(=NO)CC=2C3=CC=CC=C3NC2)[C@H](O)[C@H]([C@@H]([C@H](O1)CO)O)O
ChEBI Ontology
Outgoing
indolylmethyl desulfoglucosinolate (
CHEBI:80545
)
is a
desulfoglucosinolic acid (
CHEBI:136442
)
Incoming
(
Z
)-indolylmethyl desulfoglucosinolate (
CHEBI:136527
)
is a
indolylmethyl desulfoglucosinolate (
CHEBI:80545
)
IUPAC Name
1-
S
-
[
N
-
hydroxy-
2-
(1
H
-
indol-
3-
yl)ethanimidoyl]-
1-
thio-
β-
D
-
glucopyranose
Synonyms
Sources
desulfoglucobrassicin
ChEBI
indol-3-yl-methyl desulfoGS
ChEBI
Manual Xrefs
Databases
C00007398
KNApSAcK
C16517
KEGG COMPOUND
CPD-1862
MetaCyc
View more database links
Registry Number
Type
Source
43110-92-5
CAS Registry Number
KNApSAcK
Last Modified
08 December 2021