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CHEBI:79116 - icos#9
| Formula | C20H25NO7 |
| Net Charge | 0 |
| Average Mass | 391.420 |
| Monoisotopic Mass | 391.16310 |
| SMILES | C[C@@H]1O[C@@H](OCCCCC(=O)O)[C@H](O)C[C@H]1OC(=O)c1cnc2ccccc12 |
| InChI | InChI=1S/C20H25NO7/c1-12-17(10-16(22)20(27-12)26-9-5-4-8-18(23)24)28-19(25)14-11-21-15-7-3-2-6-13(14)15/h2-3,6-7,11-12,16-17,20-22H,4-5,8-10H2,1H3,(H,23,24)/t12-,16+,17+,20+/m0/s1 |
| InChIKey | PTAMECMDMIIEJC-XZVYQEECSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Caenorhabditis elegans (ncbitaxon:6239) | - | PubMed (22239548) | Detected in wild type (N2) worms. |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Roles: | 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. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| icos#9 (CHEBI:79116) has functional parent 5-hydroxypentanoic acid (CHEBI:45564) |
| icos#9 (CHEBI:79116) has functional parent oscr#9 (CHEBI:79133) |
| icos#9 (CHEBI:79116) has role Caenorhabditis elegans metabolite (CHEBI:78804) |
| icos#9 (CHEBI:79116) is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside (CHEBI:79024) |
| icos#9 (CHEBI:79116) is a monocarboxylic acid (CHEBI:25384) |
| icos#9 (CHEBI:79116) is a ω-hydroxy fatty acid ascaroside (CHEBI:79204) |
| IUPAC Name |
|---|
| 5-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-α-L-arabino-hexopyranosyl]oxy}pentanoic acid |
| Synonym | Source |
|---|---|
| 5-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-pentanoic acid | SMID |
| Manual Xrefs | Databases |
|---|---|
| icos%239%0D | SMID |
| Registry Numbers | Sources |
|---|---|
| Reaxys:22233429 | Reaxys |
| CAS:1355681-34-3 | SMID |
| Citations |
|---|