compound 3

naturalproductmech:mibig-0dd7b68dcd MINTED SEEDED

Grounding review: No 3-star ChEBI entry shares this structure, so the record keeps a content-hashed identifier.

What these status tags mean

Curation status describes a workflow state. SEEDED means the record entered through the source-seeding workflow; it does not imply that no later curation occurred. PROPOSED marks an addition awaiting review; REVIEWED records curator sign-off on identity, structure, filing class and producer claims; DEPRECATED retains a superseded or out-of-scope record. These are workflow decisions, not independently verified human review. Agent-assisted contributions may appear in the record history.

Grounding describes the identifier mapping: EXACT uses an ontology identity asserted by the source; MINTED keeps a local identifier when no defensible ontology identity is available; REVIEW_NEEDED flags an exact structure whose ontology identity needs adjudication. The grounding note retains any unresolved alternatives. These tags do not establish the strength of producer or activity evidence.

Structure

Standard InChIKey	RHGNLLJMHSJJRX-UHFFFAOYSA-N
SMILES	O=C(C(CC(C)C)N1O)N(O)C(CC(C)C)C1=O
Stereochemistry	undefined stereocentres — the InChIKey does not distinguish this compound from its stereoisomers

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 other, from MIBiG.

Producer organisms 1

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
Metschnikowia aff. pulcherrima Strain: APC1.2 (CCOS978) NCBITaxon:2163413	BGC_CORRELATED	mibig:BGC0002321	PMID:31081214 reference PMID:31081214 evidence type DATABASE_ASSERTION notes MIBiG BGC0002321 entry version 3; citation taken from the entry level reference PMID:31081214 evidence type CURATOR_INFERENCE notes Strain context: APC1.2 (CCOS978). Experimental Procedures identify wild-type APC 1.2 (CCOS978) as Metschnikowia aff. pulcherrima; CP034458.1 independently names APC1.2. This is not the W8 mutant or a complemented derivative and does not resolve the proposed compound 3 structure or upgrade locus evidence. See issue #915. Taxon identity and evidence grade are unchanged; this is not a species-wide experiment. MIBiG source row BGC0002321:4; SHA256 80d41d4998165dd6b2d6796304411bc824c7fda7c7f11d20a20ead4f36cc7817. Curator: codex; date: 2026-10-13.

Occurrences 0

None cited.

Biosynthetic gene clusters 1

Accession	Host	Locus evidence	Genome
mibig:BGC0002321	Metschnikowia aff. pulcherrima NCBITaxon:2163413	CLUSTER_CORRELATED	genbank:CP034458.1

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.

Mechanism & Biosynthesis Overview

Explore across X-Mech

AntibioticMech (compound 3) ↗ MediaIngredientMech (naturalproductmech:mibig-0dd7b68dcd) ↗ TaxonMech: Metschnikowia aff. pulcherrima (NCBITaxon:2163413) ↗ PathwayMech (mibig:BGC0002321) ↗

Open questions 2

needs-a-name — This record is labelled 'compound 3', which is a label from the cited paper's own numbering rather than a compound name. Resolve a name from the literature or a structure registry.

curator-compound3-proposed-structure — The recorded compound 3 structure is proposed, not definitively elucidated. What direct structural evidence establishes its connectivity and stereochemistry?

Provenance

Source concept	Source	Version
BGC0002321	MIBIG	3

This page is generated from data/natural_products/amino_acids_and_peptides/compound-3.yaml, which is generated from the committed inventories. Neither is edited by hand.