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ChEBI
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CHEBI:36450 - pentylglucosinolate
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ChEBI Name
pentylglucosinolate
ChEBI ID
CHEBI:36450
Definition
An alkylglucosinolate that is the conjugate base of pentylglucosinolic acid.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C12H22NO9S2
Net Charge
-1
Average Mass
388.437
Monoisotopic Mass
388.07415
InChI
InChI=1S/C12H23NO9S2/c1-
2-
3-
4-
5-
8(13-
22-
24(18,19)
20)
23-
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
HWFSIYKVSPYQJX-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)/CCCCC
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
pentylglucosinolate (
CHEBI:36450
)
is a
alkylglucosinolate (
CHEBI:36445
)
pentylglucosinolate (
CHEBI:36450
)
is conjugate base of
pentylglucosinolic acid (
CHEBI:79340
)
Incoming
glucoberteroin(1−) (
CHEBI:5396
)
has functional parent
pentylglucosinolate (
CHEBI:36450
)
pentylglucosinolic acid (
CHEBI:79340
)
is conjugate acid of
pentylglucosinolate (
CHEBI:36450
)
IUPAC Name
1-
S
-
[(1
Z
)-
N
-
(sulfonatooxy)hexanimidoyl]-
1-
thio-
β-
D
-
glucopyranose
Last Modified
11 March 2016