EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:60541 - benzylpenicillenate
| Formula | C16H17N2O4S |
| Net Charge | -1 |
| Average Mass | 333.389 |
| Monoisotopic Mass | 333.09145 |
| SMILES | [H]C(N[C@@H](C(=O)[O-])C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O |
| InChI | InChI=1S/C16H18N2O4S/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10/h3-7,9,13,17,23H,8H2,1-2H3,(H,19,20)/p-1/t13-/m0/s1 |
| InChIKey | WGIWOHWWPXKJMS-ZDUSSCGKSA-M |
| Roles Classification |
|---|
| 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. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| benzylpenicillenate (CHEBI:60541) has role allergen (CHEBI:50904) |
| benzylpenicillenate (CHEBI:60541) is a penicillinate anion (CHEBI:51356) |
| benzylpenicillenate (CHEBI:60541) is conjugate base of benzylpenicillenic acid (CHEBI:60209) |
| Incoming Relation(s) |
| benzylpenicillenic acid (CHEBI:60209) is conjugate acid of benzylpenicillenate (CHEBI:60541) |
| S-benzylpenicillenate group (CHEBI:60560) is substituent group from benzylpenicillenate (CHEBI:60541) |
| IUPAC Name |
|---|
| N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valinate |
| Synonyms | Source |
|---|---|
| N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valine anion | IUPAC |
| (2S)-2-{[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]amino}-3-methyl-3-sulfanylbutanoate | IUPAC |
| penicillenate | ChEBI |
| benzylpenicillenic acid anion | ChEBI |
| Citations |
|---|