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ChEBI
> Main
CHEBI:79107 - icas#21
Main
ChEBI Ontology
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ChEBI Name
icas#21
ChEBI ID
CHEBI:79107
Definition
A 4-
O
-(1
H
-indol-3-ylcarbonyl)ascaroside derived from (2
E
,12
R
)-12-hydroxytridec-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
C28H39NO7
Net Charge
0
Average Mass
501.61180
Monoisotopic Mass
501.27265
InChI
InChI=1S/C28H39NO7/c1-
19(13-
9-
7-
5-
3-
4-
6-
8-
10-
16-
26(31)
32)
34-
28-
24(30)
17-
25(20(2)
35-
28)
36-
27(33)
22-
18-
29-
23-
15-
12-
11-
14-
21(22)
23/h10-
12,14-
16,18-
20,24-
25,28-
30H,3-
9,13,17H2,1-
2H3,(H,31,32)
/b16-
10+/t19-
,20+,24-
,25-
,28-
/m1/s1
InChIKey
KBWMSHDNIKOFRU-IROGMXPVSA-N
SMILES
C[C@H](CCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Metabolite of Species
Details
Caenorhabditis elegans
(NCBI:txid6239)
Detected in dhs28(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
icas#21 (
CHEBI:79107
)
has functional parent
(2
E
,12
R
)-12-hydroxytridec-2-enoic acid (
CHEBI:78979
)
icas#21 (
CHEBI:79107
)
has functional parent
ascr#21 (
CHEBI:78959
)
icas#21 (
CHEBI:79107
)
has role
Caenorhabditis elegans
metabolite (
CHEBI:78804
)
icas#21 (
CHEBI:79107
)
is a
α,β-unsaturated monocarboxylic acid (
CHEBI:79020
)
icas#21 (
CHEBI:79107
)
is a
(ω−1)-hydroxy fatty acid ascaroside (
CHEBI:79205
)
icas#21 (
CHEBI:79107
)
is a
4-
O
-(1
H
-indol-3-ylcarbonyl)ascaroside (
CHEBI:79024
)
Manual Xref
Database
icas%2321%0D
SMID
View more database links
Registry Numbers
Types
Sources
1355683-10-1
CAS Registry Number
SMID
22233498
Reaxys Registry Number
Reaxys
Citation
Type
Source
22239548
PubMed citation
Europe PMC
Last Modified
25 July 2014