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CHEBI:42719 - benzylpenicilloyl-benzylamine
| Formula | C23H27N3O4S |
| Net Charge | 0 |
| Average Mass | 441.553 |
| Monoisotopic Mass | 441.17223 |
| SMILES | [H][C@@]1([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@@H](C(=O)O)C(C)(C)S1 |
| InChI | InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1 |
| InChIKey | UDMBRVGTYILYDX-SVFBPWRDSA-N |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Role: | allergen A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| benzylpenicilloyl-benzylamine (CHEBI:42719) has functional parent benzylamine (CHEBI:40538) |
| benzylpenicilloyl-benzylamine (CHEBI:42719) has functional parent benzylpenicillin (CHEBI:18208) |
| benzylpenicilloyl-benzylamine (CHEBI:42719) has part benzylpenicilloyl group (CHEBI:53702) |
| benzylpenicilloyl-benzylamine (CHEBI:42719) has role allergen (CHEBI:50904) |
| benzylpenicilloyl-benzylamine (CHEBI:42719) is a monocarboxylic acid amide (CHEBI:29347) |
| benzylpenicilloyl-benzylamine (CHEBI:42719) is a thiazolidinemonocarboxylic acid (CHEBI:48875) |
| IUPAC Name |
|---|
| (2R,4S)-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| Synonyms | Source |
|---|---|
| (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID | PDBeChem |
| BPO-BA | ChEBI |
| Citations |
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