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CHEBI:79108 - icas#22
| Formula | C28H41NO7 |
| Net Charge | 0 |
| Average Mass | 503.636 |
| Monoisotopic Mass | 503.28830 |
| SMILES | C[C@H](CCCCCCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2cnc3ccccc23)C[C@H]1O |
| InChI | InChI=1S/C28H41NO7/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/h11-12,14-15,18-20,24-25,28-30H,3-10,13,16-17H2,1-2H3,(H,31,32)/t19-,20+,24-,25-,28-/m1/s1 |
| InChIKey | UREWIIMMOQCUKE-IGSJZTSJSA-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#22 (CHEBI:79108) has functional parent (12R)-12-hydroxytridecanoic acid (CHEBI:78980) |
| icas#22 (CHEBI:79108) has functional parent ascr#22 (CHEBI:78960) |
| icas#22 (CHEBI:79108) has role Caenorhabditis elegans metabolite (CHEBI:78804) |
| icas#22 (CHEBI:79108) is a (ω−1)-hydroxy fatty acid ascaroside (CHEBI:79205) |
| icas#22 (CHEBI:79108) is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside (CHEBI:79024) |
| icas#22 (CHEBI:79108) is a monocarboxylic acid (CHEBI:25384) |
| Incoming Relation(s) |
| ibha#22 (CHEBI:79356) has functional parent icas#22 (CHEBI:79108) |
| IUPAC Name |
|---|
| (12R)-12-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-α-L-arabino-hexopyranosyl]oxy}tridecanoic acid |
| Manual Xrefs | Databases |
|---|---|
| icas%2322%0D | SMID |
| Registry Numbers | Sources |
|---|---|
| Reaxys:22233511 | Reaxys |
| CAS:1355683-11-2 | SMID |
| Citations |
|---|