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CHEBI:79061 - icas#14
| Formula | C23H31NO7 |
| Net Charge | 0 |
| Average Mass | 433.501 |
| Monoisotopic Mass | 433.21005 |
| SMILES | C[C@H](CCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2cnc3ccccc23)C[C@H]1O |
| InChI | InChI=1S/C23H31NO7/c1-14(8-4-3-5-11-21(26)27)29-23-19(25)12-20(15(2)30-23)31-22(28)17-13-24-18-10-7-6-9-16(17)18/h6-7,9-10,13-15,19-20,23-25H,3-5,8,11-12H2,1-2H3,(H,26,27)/t14-,15+,19-,20-,23-/m1/s1 |
| InChIKey | WFTLFOBGVIIQCZ-JEFMMDONSA-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) |
| icas#14 (CHEBI:79061) has functional parent (7R)-7-hydroxyoctanoic acid (CHEBI:78949) |
| icas#14 (CHEBI:79061) has functional parent ascr#14 (CHEBI:78905) |
| icas#14 (CHEBI:79061) has role Caenorhabditis elegans metabolite (CHEBI:78804) |
| icas#14 (CHEBI:79061) is a (ω−1)-hydroxy fatty acid ascaroside (CHEBI:79205) |
| icas#14 (CHEBI:79061) is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside (CHEBI:79024) |
| icas#14 (CHEBI:79061) is a monocarboxylic acid (CHEBI:25384) |
| IUPAC Name |
|---|
| (7R)-7-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-α-L-arabino-hexopyranosyl]oxy}octanoic acid |
| Synonyms | Source |
|---|---|
| 7R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-octanoic acid | SMID |
| IC-asc-C8 | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| icas%2314%0D | SMID |
| LMFA13040123 | LIPID MAPS |
| Registry Numbers | Sources |
|---|---|
| Reaxys:22233448 | Reaxys |
| CAS:1355682-96-0 | SMID |
| Citations |
|---|