CHEBI:79111 - icos#1

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ChEBI Name icos#1
ChEBI ID CHEBI:79111
Definition A 4-O-(1H-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.
Supplier Information
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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 (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 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-(1H-indol-3-ylcarbonyl)ascaroside (CHEBI:79024)
icos#1 (CHEBI:79111) is a monocarboxylic acid (CHEBI:25384)
IUPAC Name
7-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-α-L-arabino-hexopyranosyl]oxy}heptanoic acid
Synonym Source
7-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-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 Waiting for Citations Type Source
22239548 PubMed citation Europe PMC
Last Modified
25 July 2014