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ChEBI
> Main
CHEBI:79321 - hbas#3
Main
ChEBI Ontology
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ChEBI Name
hbas#3
ChEBI ID
CHEBI:79321
Definition
A 4-
O
-(
p
-hydroxybenzoyl)ascaroside derived from (2
E
,8
R
)-8-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
C22H30O8
Net Charge
0
Average Mass
422.46880
Monoisotopic Mass
422.19407
InChI
InChI=1S/C22H30O8/c1-
14(7-
5-
3-
4-
6-
8-
20(25)
26)
28-
22-
18(24)
13-
19(15(2)
29-
22)
30-
21(27)
16-
9-
11-
17(23)
12-
10-
16/h6,8-
12,14-
15,18-
19,22-
24H,3-
5,7,13H2,1-
2H3,(H,25,26)
/b8-
6+/t14-
,15+,18-
,19-
,22-
/m1/s1
InChIKey
BJUWUCQZCXGYNI-NJABCCJWSA-N
SMILES
C[C@H](CCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1ccc(O)cc1
Metabolite of Species
Details
Caenorhabditis elegans
(NCBI:txid6239)
Detected in wild type 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
hbas#3 (
CHEBI:79321
)
has functional parent
(2
E
,8
R
)-8-hydroxynon-2-enoic acid (
CHEBI:78819
)
hbas#3 (
CHEBI:79321
)
has functional parent
ascr#3 (
CHEBI:78821
)
hbas#3 (
CHEBI:79321
)
has role
Caenorhabditis elegans
metabolite (
CHEBI:78804
)
hbas#3 (
CHEBI:79321
)
is a
α,β-unsaturated monocarboxylic acid (
CHEBI:79020
)
hbas#3 (
CHEBI:79321
)
is a
(ω−1)-hydroxy fatty acid ascaroside (
CHEBI:79205
)
hbas#3 (
CHEBI:79321
)
is a
4-
O
-(
p
-hydroxybenzoyl)ascaroside (
CHEBI:79320
)
IUPAC Name
(2
E
,8
R
)-
8-
{[3,6-
dideoxy-
4-
O
-
(4-
hydroxybenzoyl)-
α-
L
-
arabino
-
hexopyranosyl]oxy}non-
2-
enoic acid
Synonym
Source
8
R
-
(3'
R
-
hydroxy-
5'
R
-
O
-
(4-
hydroxybenzoyl)-
6'
S
-
methyl-
(2
H
)-
tetrahydropyran-
2'-
yloxy)-
2
E
-
nonenoic acid
SMID
Manual Xref
Database
hbas%233
SMID
View more database links
Registry Numbers
Types
Sources
1355681-25-2
CAS Registry Number
SMID
22233441
Reaxys Registry Number
Reaxys
Citations
Types
Sources
22239548
PubMed citation
Europe PMC
23161728
PubMed citation
Europe PMC
Last Modified
25 July 2014