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CHEBI:79028 - icas#9
| Formula | C20H25NO7 |
| Net Charge | 0 |
| Average Mass | 391.420 |
| Monoisotopic Mass | 391.16310 |
| SMILES | C[C@H](CCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2cnc3ccccc23)C[C@H]1O |
| InChI | InChI=1S/C20H25NO7/c1-11(7-8-18(23)24)26-20-16(22)9-17(12(2)27-20)28-19(25)14-10-21-15-6-4-3-5-13(14)15/h3-6,10-12,16-17,20-22H,7-9H2,1-2H3,(H,23,24)/t11-,12+,16-,17-,20-/m1/s1 |
| InChIKey | GIZBXORWWXIWKX-VEZRURDRSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Caenorhabditis elegans (ncbitaxon:6239) | - | PubMed (19549143) |
| 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#9 (CHEBI:79028) has functional parent (4R)-4-hydroxypentanoic acid (CHEBI:79019) |
| icas#9 (CHEBI:79028) has functional parent ascr#9 (CHEBI:79018) |
| icas#9 (CHEBI:79028) has role Caenorhabditis elegans metabolite (CHEBI:78804) |
| icas#9 (CHEBI:79028) is a (ω−1)-hydroxy fatty acid ascaroside (CHEBI:79205) |
| icas#9 (CHEBI:79028) is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside (CHEBI:79024) |
| icas#9 (CHEBI:79028) is a monocarboxylic acid (CHEBI:25384) |
| icas#9 (CHEBI:79028) is conjugate acid of icas#9(1−) (CHEBI:140804) |
| Incoming Relation(s) |
| icas#9(1−) (CHEBI:140804) is conjugate base of icas#9 (CHEBI:79028) |
| IUPAC Name |
|---|
| (4R)-4-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-α-L-arabino-hexopyranosyl]oxy}pentanoic acid |
| Synonyms | Source |
|---|---|
| (4R)-4-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-α-L-arabino-hexopyranosyl]oxy}valeric acid | SMID |
| IC-asc-C5 | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| icas%239%0D | SMID |
| LMFA13040128 | LIPID MAPS |
| Registry Numbers | Sources |
|---|---|
| Reaxys:19683527 | Reaxys |
| CAS:1173933-40-8 | SMID |
| Citations |
|---|