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CHEBI:79094 - icas#16
| Formula | C25H35NO7 |
| Net Charge | 0 |
| Average Mass | 461.555 |
| Monoisotopic Mass | 461.24135 |
| SMILES | C[C@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2cnc3ccccc23)C[C@H]1O |
| InChI | InChI=1S/C25H35NO7/c1-16(10-6-4-3-5-7-13-23(28)29)31-25-21(27)14-22(17(2)32-25)33-24(30)19-15-26-20-12-9-8-11-18(19)20/h8-9,11-12,15-17,21-22,25-27H,3-7,10,13-14H2,1-2H3,(H,28,29)/t16-,17+,21-,22-,25-/m1/s1 |
| InChIKey | IKCBQQSZKXPNLW-BPCUIQQOSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Caenorhabditis elegans (ncbitaxon:6239) | - | PubMed (22239548) | Detected in dhs28(hj8), acox-1(ok2257), and maoc-1(hj13) mutant 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#16 (CHEBI:79094) has functional parent (9R)-9-hydroxydecanoic acid (CHEBI:78951) |
| icas#16 (CHEBI:79094) has functional parent ascr#16 (CHEBI:78950) |
| icas#16 (CHEBI:79094) has role Caenorhabditis elegans metabolite (CHEBI:78804) |
| icas#16 (CHEBI:79094) is a (ω−1)-hydroxy fatty acid ascaroside (CHEBI:79205) |
| icas#16 (CHEBI:79094) is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside (CHEBI:79024) |
| icas#16 (CHEBI:79094) is a monocarboxylic acid (CHEBI:25384) |
| Incoming Relation(s) |
| ibha#16 (CHEBI:79353) has functional parent icas#16 (CHEBI:79094) |
| IUPAC Name |
|---|
| (9R)-9-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-α-L-arabino-hexopyranosyl]oxy}decanoic acid |
| Synonym | Source |
|---|---|
| 9R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-decanoic acid | SMID |
| Manual Xrefs | Databases |
|---|---|
| icas%2316%0D | SMID |
| LMFA13040122 | LIPID MAPS |
| Registry Numbers | Sources |
|---|---|
| Reaxys:22233475 | Reaxys |
| CAS:1355683-01-0 | SMID |
| Citations |
|---|