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CHEBI:79128 - mbas#3
| Formula | C20H32O7 |
| Net Charge | 0 |
| Average Mass | 384.469 |
| Monoisotopic Mass | 384.21480 |
| SMILES | C/C=C(\C)C(=O)O[C@@H]1C[C@@H](O)[C@H](O[C@H](C)CCCC/C=C/C(=O)O)O[C@H]1C |
| InChI | InChI=1S/C20H32O7/c1-5-13(2)19(24)27-17-12-16(21)20(26-15(17)4)25-14(3)10-8-6-7-9-11-18(22)23/h5,9,11,14-17,20-21H,6-8,10,12H2,1-4H3,(H,22,23)/b11-9+,13-5+/t14-,15+,16-,17-,20-/m1/s1 |
| InChIKey | NKVDNSIHZYHTDR-KADWPSLISA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Caenorhabditis elegans (ncbitaxon:6239) | - | PubMed (22239548) | Detected in wild type 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) |
| mbas#3 (CHEBI:79128) has functional parent (2E,8R)-8-hydroxynon-2-enoic acid (CHEBI:78819) |
| mbas#3 (CHEBI:79128) has functional parent ascr#3 (CHEBI:78821) |
| mbas#3 (CHEBI:79128) has role Caenorhabditis elegans metabolite (CHEBI:78804) |
| mbas#3 (CHEBI:79128) is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside (CHEBI:79127) |
| mbas#3 (CHEBI:79128) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020) |
| IUPAC Name |
|---|
| (2E,8R)-8-({3,6-dideoxy-4-O-[(2E)-2-methylbut-2-enoyl]-α-L-arabino-hexopyranosyl}oxy)non-2-enoic acid |
| Synonym | Source |
|---|---|
| 8R-(3'R-hydroxy-5'R-O-((E)-2-methyl-2-butenoyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-nonenoic acid | SMID |
| Manual Xrefs | Databases |
|---|---|
| mbas%233 | SMID |
| Registry Numbers | Sources |
|---|---|
| Reaxys:22233418 | Reaxys |
| CAS:1355681-26-3 | SMID |
| Citations |
|---|