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> Main
CHEBI:79111 - icos#1
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ChEBI Name
icos#1
ChEBI ID
CHEBI:79111
Definition
A 4-
O
-(1
H
-indol-3-ylcarbonyl)ascaroside derived from 7-hydroxyheptanoic 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
C22H29NO7
Net Charge
0
Average Mass
419.46820
Monoisotopic Mass
419.19440
InChI
InChI=1S/C22H29NO7/c1-
14-
19(30-
21(27)
16-
13-
23-
17-
9-
6-
5-
8-
15(16)
17)
12-
18(24)
22(29-
14)
28-
11-
7-
3-
2-
4-
10-
20(25)
26/h5-
6,8-
9,13-
14,18-
19,22-
24H,2-
4,7,10-
12H2,1H3,(H,25,26)
/t14-
,18+,19+,22+/m0/s1
InChIKey
JPMANLDTTFCEPQ-XYHOUYMGSA-N
SMILES
C[C@@H]1O[C@@H](OCCCCCCC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
Metabolite of Species
Details
Caenorhabditis elegans
(NCBI:txid6239)
Detected in wild type (N2) 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#1 (
CHEBI:79111
)
has functional parent
7-hydroxyheptanoic acid (
CHEBI:79112
)
icos#1 (
CHEBI:79111
)
has role
Caenorhabditis elegans
metabolite (
CHEBI:78804
)
icos#1 (
CHEBI:79111
)
is a
ω-hydroxy fatty acid ascaroside (
CHEBI:79204
)
icos#1 (
CHEBI:79111
)
is a
4-
O
-(1
H
-indol-3-ylcarbonyl)ascaroside (
CHEBI:79024
)
icos#1 (
CHEBI:79111
)
is a
monocarboxylic acid (
CHEBI:25384
)
IUPAC Name
7-
{[3,6-
dideoxy-
4-
O
-
(1
H
-
indol-
3-
ylcarbonyl)-
α-
L
-
arabino
-
hexopyranosyl]oxy}heptanoic acid
Synonym
Source
7-
(3'
R
-
hydroxy-
5'
R
-
O
-
(1
H
-
indol-
3-
ylcarbonyl)-
6'
S
-
methyl-
(2
H
)-
tetrahydropyran-
2'-
yloxy)-
heptanoic acid
SMID
Manual Xref
Database
icos%231%0D
SMID
View more database links
Registry Numbers
Types
Sources
1355681-32-1
CAS Registry Number
SMID
22233440
Reaxys Registry Number
Reaxys
Citation
Type
Source
22239548
PubMed citation
Europe PMC
Last Modified
25 July 2014