FeCl3 x 4 H2O

Ontology mapping

Primary identifier: kgmicrobe.compound:fecl3_x_4_h2o
Ontology term: CHEBI:30808 — iron trichloride
Ontology label: iron trichloride

Nutritional roles

Role
IRON_SOURCE
Confidence
0.8
Evidence
- Reference type
  COMPUTATIONAL_PREDICTION
  Reference text
  Inferred from curated media-role name pattern
  Curator note
  Provisional role from a curated name-pattern rule; review recommended.

Synonyms (1)

Synonym	Type	Source	Occurrences
FeCl3·4H2O	HYDRATE_FORM	kg_microbe

Rejected enrichment labels (2)

Provenance-only candidates: these are not synonyms and do not resolve to this record.

Rejected label	Disposition	Source	Occurrences
iron(3+) chloride	REJECTED_LABEL	chebi_synonym_review
iron(III) chloride	REJECTED_LABEL	chebi_synonym_review

Evidence (5)

DATABASE_MATCH via CultureMech

[HISTORICAL — superseded by the #321 re-grade below: this record is a hydrate of CHEBI:30808, not an exact match to it] Imported from CultureMech pipeline, quality=DIRECT_MATCH

DATABASE_MATCH via MIM curation (#321/#334)

identifier CHEBI:30808 -> kgmicrobe.compound:fecl3_x_4_h2o; mapping_quality EXACT_MATCH -> NARROW_MATCH. The record is a hydrate of CHEBI:30808 ('iron trichloride') and was sharing that term's identifier — the identity collapse MAPPING_SEMANTICS §3 forbids, which made a distinct substance indistinguishable from its anhydrous parent downstream. ChEBI has no term for this hydrate and the record carries no verified CAS, so steps 1 and 2 are unavailable and step 3 applies.

DATABASE_MATCH via MIM curation (#321)

molecular_formula 'Cl3Fe' -> 'Cl3Fe.4H2O'. The recorded value described the anhydrous salt while the label names a hydrate, understating the mass by 18 g/mol per water. Corrected because the label states 4 water(s) of hydration, and the recorded formula was byte-identical to the anhydrous parent CHEBI:30808's ChEBI formula ('Cl3Fe') — the mark of a value inherited from the parent rather than measured for this record. Water appended in ChEBI's own dot-separated notation.

DATABASE_MATCH via MIM curation (#342)

mapping_quality NARROW_MATCH -> CLOSE_MATCH, predicate skos:narrowMatch -> skos:closeMatch. narrowMatch asserts this record is *narrower in meaning* than CHEBI:30808 ('iron trichloride') — a subsumption ChEBI itself denies: it files hydrates under CHEBI:35505 'hydrate', never under the anhydrous compound, which is not an ancestor even transitively. A hydrate is a distinct substance containing the anhydrous form, not a specialization of it. closeMatch claims similarity without subsumption. The ontology_id and the record's own identifier are unchanged.

CURATOR_JUDGMENT via MIM curation (#344)

mediadive.compound:922 still carries the source label 'FeCl3 x 4 H2O', but no exact ontology term or CAS has been verified for that stated hydration count. CHEBI:30808 (iron trichloride) is retained only as the closest anhydrous parent while the source label keeps its local kgmicrobe.compound identity.

Occurrence statistics

Total occurrences: 7
Distinct media: 7

Curation history

Timestamp	Curator	Action	New status	Changes
2026-03-09T06:54:18.022301+00:00	import_from_culturemech	IMPORTED	MAPPED	Initial import from CultureMech pipeline
2026-04-09T00:32:50.689620+00:00	enrich_mim_cas_rn_batch	CAS_RN_ADDED	MAPPED	Added CAS-RN 7705-08-0 from PubChem (via CHEBI:30808)
2026-04-18T00:00:00+00:00	cbclaw_kg_microbe_sweep LLM	ADDED_SYNONYMS	MAPPED	Added 1 synonyms from kg-microbe P4.4 enrichment: FeCl3·4H2O
2026-05-01T07:35:33.572279+00:00	auto_classify_ingredient_type	AUTO_CLASSIFY_INGREDIENT_TYPE		set ingredient_type=SINGLE_INGREDIENT (CHEBI primary)
2026-05-01T08:08:29.553998+00:00	auto_classify_ingredient_type	AUTO_BACKFILL_CHEBI_CHEMISTRY		molecular_formula=Cl3Fe; inchi=InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3; smiles=[Cl][Fe]([Cl])[Cl]
2026-05-02T03:12:14.422296+00:00	auto_classify_ingredient_type	AUTO_CLASSIFY_INGREDIENT_TYPE		set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula))
2026-06-02T07:05:13.389145+00:00	infer_roles_from_name_lists	ANNOTATED		Added media role: MINERAL (confidence: 0.80)
2026-06-09T05:23:46.764084+00:00	correct_stale_ontology_labels.py	CORRECTED		ontology_label 'FeCl3 x 4 H2O' -> 'iron trichloride': synced to canonical CHEBI label (preferred_term 'FeCl3 x 4 H2O' unchanged).
2026-07-20T00:00:00+00:00	migrate_media_roles_to_facets	ANNOTATED		Migrated legacy media_roles to role facets (#128): MINERAL -> nutritional_roles.IRON_SOURCE
2026-08-13T00:00:00+00:00	mint_hydrate_registry_terms	MINTED_REGISTRY_FOR_HYDRATE		identifier CHEBI:30808 -> kgmicrobe.compound:fecl3_x_4_h2o; mapping_quality EXACT_MATCH -> NARROW_MATCH (#321/#334); §3 step 3.
2026-08-13T00:00:00+00:00	add_water_of_hydration	ADDED_WATER_OF_HYDRATION		molecular_formula 'Cl3Fe' -> 'Cl3Fe.4H2O' (#321); the label states 4 water(s) of hydration, and the recorded formula was byte-identical to the anhydrous parent CHEBI:30808's ChEBI formula ('Cl3Fe') — the mark of a value inherited from the parent rather than measured for this record. Water appended in ChEBI's own dot-separated notation.
2026-08-13T00:00:00+00:00	regrade_hydrate_to_close_match	REGRADED_HYDRATE_TO_CLOSE_MATCH		mapping_quality NARROW_MATCH -> CLOSE_MATCH (#342); a hydrate is not subsumed by its anhydrous form, and ChEBI does not model it as such.
2026-08-27T03:16:39.518843+00:00	refresh_occurrence_statistics	CORRECTED		occurrence_statistics 4/4 -> 7/7 (media_count/total_occurrences), derived from distinct CultureMech recipe ids in the #337 occurrence table. The prior values came from the importer retired in #453, whose media_count counted a list truncated to 50 examples (#449). [source=ingredient_occurrences.tsv culturemech_rev=15a4da5c08 rows=194137 distinct_recipes=15257]
2026-08-29T04:18:06.717678+00:00	hydrate_family_cas	CORRECTED		cas_rn 7705-08-0 REMOVED, not replaced: it is the anhydrous FeCl3 CAS, and this record names a hydrate -- a different substance with a different formula weight. ChEBI has no term for this hydration state, so no authoritative value can be substituted. The grounding is separately wrong (#321); this corrects only the CAS (#334).
2026-09-12T00:00:00+00:00	fix_malformed_hydrate_identities	LOCALIZED_MALFORMED_HYDRATE_IDENTITY	MAPPED	identifier kgmicrobe.compound:fecl3_x_4_h2o -> kgmicrobe.compound:fecl3_x_4_h2o; mapping_quality CLOSE_MATCH -> CLOSE_MATCH. Cleared unverified chemical_properties {'data_source': 'PubChem (via CHEBI:30808)', 'retrieval_date': '2026-04-09T00:32:50.689620+00:00', 'molecular_formula': 'Cl3Fe.4H2O', 'inchi': 'InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3', 'smiles': '[Cl][Fe]([Cl])[Cl]'} and marked 2 anhydrous or wrong-hydrate synonym(s) as REJECTED_LABEL for mediadive.compound:922 (#344).