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> Main
CHEBI:79114 - icos#3
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ChEBI Name
icos#3
ChEBI ID
CHEBI:79114
Definition
A 4-
O
-(1
H
-indol-3-ylcarbonyl)ascaroside derived from (2
E
)-9-hydroxynon-2-enoic acid. It is a metabolite of the nematode
Caenorhabditis elegans
.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C24H31NO7
Net Charge
0
Average Mass
445.50540
Monoisotopic Mass
445.21005
InChI
InChI=1S/C24H31NO7/c1-
16-
21(32-
23(29)
18-
15-
25-
19-
11-
8-
7-
10-
17(18)
19)
14-
20(26)
24(31-
16)
30-
13-
9-
5-
3-
2-
4-
6-
12-
22(27)
28/h6-
8,10-
12,15-
16,20-
21,24-
26H,2-
5,9,13-
14H2,1H3,(H,27,28)
/b12-
6+/t16-
,20+,21+,24+/m0/s1
InChIKey
XQKLJTSTLMVZHF-HCCOWPQCSA-N
SMILES
C[C@@H]1O[C@@H](OCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
Metabolite of Species
Details
Caenorhabditis elegans
(NCBI:txid6239)
Detected in dhs-28(hj8) and maoc-1(hj13) mutant worms. See:
PubMed
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
Caenorhabditis elegans metabolite
A nematode metabolite produced by
Caenorhabditis elegans
.
semiochemical
A molecular messenger released by an organism that affects the behaviour within or between species.
(via
hydroxy fatty acid ascaroside
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
icos#3 (
CHEBI:79114
)
has functional parent
(2
E
)-9-hydroxynon-2-enoic acid (
CHEBI:79115
)
icos#3 (
CHEBI:79114
)
has functional parent
oscr#3 (
CHEBI:79131
)
icos#3 (
CHEBI:79114
)
has role
Caenorhabditis elegans
metabolite (
CHEBI:78804
)
icos#3 (
CHEBI:79114
)
is a
α,β-unsaturated monocarboxylic acid (
CHEBI:79020
)
icos#3 (
CHEBI:79114
)
is a
ω-hydroxy fatty acid ascaroside (
CHEBI:79204
)
icos#3 (
CHEBI:79114
)
is a
4-
O
-(1
H
-indol-3-ylcarbonyl)ascaroside (
CHEBI:79024
)
IUPAC Name
(2
E
)-
9-
{[3,6-
dideoxy-
4-
O
-
(1
H
-
indol-
3-
ylcarbonyl)-
α-
L
-
arabino
-
hexopyranosyl]oxy}non-
2-
enoic acid
Synonym
Source
9-
(3'
R
-
hydroxy-
5'
R
-
O
-
(1
H
-
indol-
3-
ylcarbonyl)-
6'
S
-
methyl-
(2
H
)-
tetrahydropyran-
2'-
yloxy)-
2
E
-
nonenoic acid
SMID
Manual Xref
Database
icos%233%0D
SMID
View more database links
Registry Numbers
Types
Sources
1355683-12-3
CAS Registry Number
SMID
22233453
Reaxys Registry Number
Reaxys
Citation
Type
Source
22239548
PubMed citation
Europe PMC
Last Modified
25 July 2014