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CHEBI:79051 - icas#1
| Formula | C22H29NO7 |
| Net Charge | 0 |
| Average Mass | 419.474 |
| Monoisotopic Mass | 419.19440 |
| SMILES | C[C@H](CCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2cnc3ccccc23)C[C@H]1O |
| InChI | InChI=1S/C22H29NO7/c1-13(7-3-6-10-20(25)26)28-22-18(24)11-19(14(2)29-22)30-21(27)16-12-23-17-9-5-4-8-15(16)17/h4-5,8-9,12-14,18-19,22-24H,3,6-7,10-11H2,1-2H3,(H,25,26)/t13-,14+,18-,19-,22-/m1/s1 |
| InChIKey | YRHZEQFAUQVVIS-FAVIALCLSA-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#1 (CHEBI:79051) has functional parent ascr#1 (CHEBI:78786) |
| icas#1 (CHEBI:79051) has role Caenorhabditis elegans metabolite (CHEBI:78804) |
| icas#1 (CHEBI:79051) is a (ω−1)-hydroxy fatty acid ascaroside (CHEBI:79205) |
| icas#1 (CHEBI:79051) is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside (CHEBI:79024) |
| icas#1 (CHEBI:79051) is a monocarboxylic acid (CHEBI:25384) |
| icas#1 (CHEBI:79051) is conjugate acid of icas#1(1−) (CHEBI:140800) |
| Incoming Relation(s) |
| icas#1(1−) (CHEBI:140800) is conjugate base of icas#1 (CHEBI:79051) |
| IUPAC Name |
|---|
| (6R)-6-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-α-L-arabino-hexopyranosyl]oxy}heptanoic acid |
| Synonyms | Source |
|---|---|
| 6R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-heptanoic acid | SMID |
| (6R)-6-[[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-α-L-arabino-hexopyranosyl]oxy]heptanoic acid | ChEBI |
| IC-asc-C7 | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| icas%231%0D | SMID |
| LMFA13040126 | LIPID MAPS |
| Registry Numbers | Sources |
|---|---|
| Reaxys:22233443 | Reaxys |
| CAS:1355681-28-5 | SMID |
| Citations |
|---|