EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:80658 - 5,6-epoxyretinoic acid
| Formula | C20H28O3 |
| Net Charge | 0 |
| Average Mass | 316.441 |
| Monoisotopic Mass | 316.20384 |
| SMILES | CC(/C=C/C12OC1(C)CCCC2(C)C)=C\C=C\C(C)=C\C(=O)O |
| InChI | InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+ |
| InChIKey | KEEHJLBAOLGBJZ-WEDZBJJJSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Rattus norvegicus (ncbitaxon:10116) | - | PubMed (7378063) | |
| Homo sapiens (ncbitaxon:9606) | - | PubMed (4091803) |
| Roles Classification |
|---|
| Biological Roles: | human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus). EC 4.1.1.17 (ornithine decarboxylase) inhibitor An EC 4.1.1.* (carboxy-lyase) inhibitor that interferes with the action of ornithine decarboxylase (EC 4.1.1.17). |
| Application: | antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 5,6-epoxyretinoic acid (CHEBI:80658) has functional parent all-trans-retinoic acid (CHEBI:15367) |
| 5,6-epoxyretinoic acid (CHEBI:80658) has role antineoplastic agent (CHEBI:35610) |
| 5,6-epoxyretinoic acid (CHEBI:80658) has role EC 4.1.1.17 (ornithine decarboxylase) inhibitor (CHEBI:139556) |
| 5,6-epoxyretinoic acid (CHEBI:80658) has role human xenobiotic metabolite (CHEBI:76967) |
| 5,6-epoxyretinoic acid (CHEBI:80658) has role rat metabolite (CHEBI:86264) |
| 5,6-epoxyretinoic acid (CHEBI:80658) is a epoxide (CHEBI:32955) |
| 5,6-epoxyretinoic acid (CHEBI:80658) is a retinoid (CHEBI:26537) |
| 5,6-epoxyretinoic acid (CHEBI:80658) is conjugate acid of 5,6-epoxyretinoate (CHEBI:139183) |
| Incoming Relation(s) |
| 1-O-(5,6-epoxyretinoyl)-β-D-glucuronic acid (CHEBI:139558) has functional parent 5,6-epoxyretinoic acid (CHEBI:80658) |
| 5,6-epoxyretinoate (CHEBI:139183) is conjugate base of 5,6-epoxyretinoic acid (CHEBI:80658) |
| IUPAC Name |
|---|
| (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoic acid |
| Synonym | Source |
|---|---|
| all-trans-5,6-Epoxy-5,6-dihydroretinoic acid | KEGG COMPOUND |
| Manual Xrefs | Databases |
|---|---|
| C16680 | KEGG COMPOUND |
| HMDB0012451 | HMDB |
| LMPR01090055 | LIPID MAPS |
| Registry Numbers | Sources |
|---|---|
| Reaxys:1391567 | Reaxys |
| CAS:13100-69-1 | ChemIDplus |
| Citations |
|---|