EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:131373 - 2-amino-4-(3-cyclohexen-1-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrochromene-3-carbonitrile
| Formula | C18H22N2O2 |
| Net Charge | 0 |
| Average Mass | 298.386 |
| Monoisotopic Mass | 298.16813 |
| SMILES | CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2C1CC=CCC1 |
| InChI | InChI=1S/C18H22N2O2/c1-18(2)8-13(21)16-14(9-18)22-17(20)12(10-19)15(16)11-6-4-3-5-7-11/h3-4,11,15H,5-9,20H2,1-2H3 |
| InChIKey | DFIBLPWNKGOUGB-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | |||
| - | MetaboLights (MTBLS298) | ||
| - | PubMed (26839171) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 2-amino-4-(3-cyclohexen-1-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrochromene-3-carbonitrile (CHEBI:131373) is a aliphatic nitrile (CHEBI:80291) |
| 2-amino-4-(3-cyclohexen-1-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrochromene-3-carbonitrile (CHEBI:131373) is a chromenes (CHEBI:23232) |
| 2-amino-4-(3-cyclohexen-1-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrochromene-3-carbonitrile (CHEBI:131373) is a cyclic ketone (CHEBI:3992) |
| 2-amino-4-(3-cyclohexen-1-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrochromene-3-carbonitrile (CHEBI:131373) is a enamine (CHEBI:47989) |
| 2-amino-4-(3-cyclohexen-1-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrochromene-3-carbonitrile (CHEBI:131373) is a enone (CHEBI:51689) |
| IUPAC Name |
|---|
| 2-amino-4-(cyclohex-3-en-1-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carbonitrile |
| Manual Xrefs | Databases |
|---|---|
| 532384 | ChemSpider |
| Registry Numbers | Sources |
|---|---|
| Reaxys:8573080 | Reaxys |