benzylpenicillin sodium
CHEBI:51765 EXACT SEEDED
Structure
| Standard InChIKey | FCPVYOBCFFNJFS-LQDWTQKMSA-M |
|---|---|
| SMILES | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.[Na+] |
| Stereochemistry | fully defined |
| Cross-references | pubchem:23668834 |
Filing pathway
Amino acids and peptides — computed by NPClassifier npclassifier.gnps2.org@2026-09-07, which is why it is pinned rather than recomputed. The gene cluster's asserted class is nrps, from MIBiG.
Producer organisms 2
A claim that this taxon makes the compound. The basis says what the evidence addressed — a knockout and a database assertion are not the same claim.
| Taxon | Basis | Cluster | Evidence |
|---|---|---|---|
| Penicillium chrysogenum NCBITaxon:5076 |
SOURCE_ASSERTION | mibig:BGC0000404 | DOI:10.1016/s0140-6736(00)87452-8 |
| Penicillium chrysogenum NCBITaxon:5076 |
SOURCE_ASSERTION | mibig:BGC0000405 | PMID:1368505 |
Occurrences 0
None cited.
Biosynthetic gene clusters 2
| Accession | Host | Locus evidence | Genome |
|---|---|---|---|
| mibig:BGC0000404 | Penicillium chrysogenum NCBITaxon:5076 |
CLUSTER_UNSTATED | genbank:DQ192518.1 |
| mibig:BGC0000405 | Penicillium chrysogenum NCBITaxon:5076 |
CLUSTER_DEMONSTRATED | genbank:EF601124.1 |
A locus claim and a taxon claim are different questions. Heterologous expression settles the first and leaves the second where the isolation report left it.
Open questions 2
name-disagreement — ChEBI calls this structure 'benzylpenicillin sodium' and MIBiG calls it 'penicillin'. They share a Standard InChIKey, so if the names denote different compounds then one upstream record has the wrong structure. Check which.
shared-structure — This structure is reported by more than one MIBiG entry: BGC0000404, BGC0000405. Confirm they describe the same compound rather than an upstream cross-reference error.
Provenance
| Source concept | Source | Version |
|---|---|---|
| BGC0000404 | MIBIG | 4 |
| BGC0000405 | MIBIG | 5 |
| CHEBI:51765 | CHEBI | 3-star |
This page is generated from data/natural_products/amino_acids_and_peptides/benzylpenicillin-sodium.yaml, which is generated from the committed inventories. Neither is edited by hand.