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ChEBI
> Main
CHEBI:79340 - pentylglucosinolic acid
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ChEBI Name
pentylglucosinolic acid
ChEBI ID
CHEBI:79340
Definition
An alkylglucosinolic acid that has pentyl as the alkyl group.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C12H23NO9S2
Net Charge
0
Average Mass
389.445
Monoisotopic Mass
389.08142
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)
/b13-
8-
/t7-
,9-
,10+,11-
,12+/m1/s1
InChIKey
HWFSIYKVSPYQJX-AHMUMSBHSA-N
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
glucosinolic acid
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
pentylglucosinolic acid (
CHEBI:79340
)
is a
alkylglucosinolic acid (
CHEBI:79327
)
pentylglucosinolic acid (
CHEBI:79340
)
is conjugate acid of
pentylglucosinolate (
CHEBI:36450
)
Incoming
glucoalyssin (
CHEBI:5395
)
has functional parent
pentylglucosinolic acid (
CHEBI:79340
)
pentylglucosinolate (
CHEBI:36450
)
is conjugate base of
pentylglucosinolic acid (
CHEBI:79340
)
IUPAC Name
1-
S
-
[(1
Z
)-
N
-
(sulfooxy)hexanimidoyl]-
1-
thio-
β-
D
-
glucopyranose
Registry Number
Type
Source
23133612
Reaxys Registry Number
Reaxys
Last Modified
17 March 2016