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CHEBI:18165 - isopenicillin N
| Formula | C14H21N3O6S |
| Net Charge | 0 |
| Average Mass | 359.404 |
| Monoisotopic Mass | 359.11511 |
| SMILES | [H][C@]12SC(C)(C)[C@H](C(=O)O)N1C(=O)[C@H]2NC(=O)CCC[C@H](N)C(=O)O |
| InChI | InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1 |
| InChIKey | MIFYHUACUWQUKT-GTQWGBSQSA-N |
| Roles Classification |
|---|
| Chemical Roles: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Roles: | 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. antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| isopenicillin N (CHEBI:18165) is a penicillin (CHEBI:17334) |
| isopenicillin N (CHEBI:18165) is conjugate acid of isopenicillin N(1−) (CHEBI:58399) |
| Incoming Relation(s) |
| isopenicillin N(1−) (CHEBI:58399) is conjugate base of isopenicillin N (CHEBI:18165) |
| IUPAC Name |
|---|
| 6β-[(5S)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3α-carboxylic acid |
| Synonyms | Source |
|---|---|
| (2S,5R,6R)-6-[(5S)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | IUPAC |
| Isopenicillin N | KEGG COMPOUND |
| ISOPENICILLIN N | PDBeChem |