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CHEBI:79060 - icas#12
| Formula | C21H27NO7 |
| Net Charge | 0 |
| Average Mass | 405.447 |
| Monoisotopic Mass | 405.17875 |
| SMILES | C[C@H](CCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2cnc3ccccc23)C[C@H]1O |
| InChI | InChI=1S/C21H27NO7/c1-12(6-5-9-19(24)25)27-21-17(23)10-18(13(2)28-21)29-20(26)15-11-22-16-8-4-3-7-14(15)16/h3-4,7-8,11-13,17-18,21-23H,5-6,9-10H2,1-2H3,(H,24,25)/t12-,13+,17-,18-,21-/m1/s1 |
| InChIKey | AHNZPQNYGMNACV-PNNYZDKCSA-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#12 (CHEBI:79060) has functional parent (5R)-5-hydroxyhexanoic acid (CHEBI:78842) |
| icas#12 (CHEBI:79060) has functional parent ascr#12 (CHEBI:78841) |
| icas#12 (CHEBI:79060) has role Caenorhabditis elegans metabolite (CHEBI:78804) |
| icas#12 (CHEBI:79060) is a (ω−1)-hydroxy fatty acid ascaroside (CHEBI:79205) |
| icas#12 (CHEBI:79060) is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside (CHEBI:79024) |
| icas#12 (CHEBI:79060) is a monocarboxylic acid (CHEBI:25384) |
| icas#12 (CHEBI:79060) is conjugate acid of icas#12(1−) (CHEBI:229462) |
| Incoming Relation(s) |
| icas#12(1−) (CHEBI:229462) is conjugate base of icas#12 (CHEBI:79060) |
| IUPAC Name |
|---|
| (5R)-5-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-α-L-arabino-hexopyranosyl]oxy}hexanoic acid |
| Synonyms | Source |
|---|---|
| 5R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-hexanoic acid | SMID |
| IC-asc-C6 | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| icas%2312%0D | SMID |
| LMFA13040124 | LIPID MAPS |
| Registry Numbers | Sources |
|---|---|
| Reaxys:22233425 | Reaxys |
| CAS:1355682-92-6 | SMID |
| Citations |
|---|