CHEBI:79107 - icas#21

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ChEBI Name icas#21
ChEBI ID CHEBI:79107
Definition A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,12R)-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.
Supplier Information
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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 (Bronsted 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 (2E,12R)-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-(1H-indol-3-ylcarbonyl)ascaroside (CHEBI:79024)
Manual Xref Database
icas%2321%0D SMID
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Registry Numbers Types Sources
1355683-10-1 CAS Registry Number SMID
22233498 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
22239548 PubMed citation Europe PMC
Last Modified
25 July 2014