CaSO4 x 7 H2O

kgmicrobe.compound:caso4_x_7_h2o chemically defined MAPPED CHEBI CLOSE_MATCH

Ontology mapping

Primary identifier
kgmicrobe.compound:caso4_x_7_h2o
Ontology term
CHEBI:31346 — calcium sulfate
Ontology label
calcium sulfate

Nutritional roles

Synonyms (1)

SynonymTypeSourceOccurrences
CaSO4・7H2O HYDRATE_FORM kg_microbe

Rejected enrichment labels (2)

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

Rejected labelDispositionSourceOccurrences
anhydrous gypsum REJECTED_LABEL kg_microbe
calcium sulfate, anhydrous REJECTED_LABEL kg_microbe

Evidence (3)

DATABASE_MATCH via CultureMech

Imported from CultureMech pipeline, quality=DIRECT_MATCH

DATABASE_MATCH via MIM curation (#321)

molecular_formula 'Ca.O4S' -> 'Ca.O4S.7H2O'. 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 7 water(s) of hydration, and the recorded formula was byte-identical to the anhydrous parent CHEBI:31346's ChEBI formula ('Ca.O4S') — the mark of a value inherited from the parent rather than measured for this record. Water appended in ChEBI's own dot-separated notation.

CURATOR_JUDGMENT via MIM curation (#344)

mediadive.compound:2000 still carries the source label 'CaSO4 x 7 H2O', but no exact ontology term or CAS has been verified for that stated hydration count. CHEBI:31346 (calcium sulfate) is retained only as the closest anhydrous parent while the source label keeps its local kgmicrobe.compound identity.

Occurrence statistics

Total occurrences
4
Distinct media
4

Curation history

TimestampCuratorActionNew statusChanges
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 7778-18-9 from PubChem (via CHEBI:31346)
2026-04-18T00:00:00+00:00 cbclaw_kg_microbe_sweep LLM ADDED_SYNONYMS MAPPED Added 3 synonyms from kg-microbe P4.4 enrichment: CaSO4・7H2O, anhydrous gypsum, calcium sulfate, anhydrous
2026-05-01T07:35:32.657397+00:00 auto_classify_ingredient_type AUTO_CLASSIFY_INGREDIENT_TYPE set ingredient_type=SINGLE_INGREDIENT (CHEBI primary)
2026-05-01T08:08:28.478890+00:00 auto_classify_ingredient_type AUTO_BACKFILL_CHEBI_CHEMISTRY molecular_formula=Ca.O4S; inchi=InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/; smiles=O=S(=O)([O-])[O-].[Ca+2]
2026-05-02T03:12:13.170996+00:00 auto_classify_ingredient_type AUTO_CLASSIFY_INGREDIENT_TYPE set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula))
2026-06-02T07:05:13.387307+00:00 infer_roles_from_name_lists ANNOTATED Added media role: MINERAL (confidence: 0.80)
2026-06-09T05:23:46.736566+00:00 correct_stale_ontology_labels.py CORRECTED ontology_label 'CaSO4 x 7 H2O' -> 'calcium sulfate': synced to canonical CHEBI label (preferred_term 'CaSO4 x 7 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.SULFUR_SOURCE
2026-07-20T20:01:42.981644+00:00 migrate_media_roles_to_facets CORRECTED Added nutritional role(s) MINERAL_SOURCE missed by the initial #128 migration: the residual MINERAL_SOURCE bucket was suppressed whenever any other target existed, which dropped the bulk cation from salts whose other role describes the anion (e.g. MgSO4).
2026-08-10T00:00:00+00:00 regrade_synonym_matches REGRADED_EXACT_TO_SYNONYM mapping_quality EXACT_MATCH -> SYNONYM_MATCH (#317). The record's label does not equal the term's primary label 'calcium sulfate'; it matches the ChEBI synonym 'anhydrous gypsum' on CHEBI:31346. The schema defines EXACT_MATCH as a direct match to the term and SYNONYM_MATCH as a match to a known synonym, so the recorded grade overstated. ontology_id is unchanged — the term is correct. The SSSOM predicate is unaffected (both grades emit skos:exactMatch).
2026-08-13T00:00:00+00:00 add_water_of_hydration ADDED_WATER_OF_HYDRATION molecular_formula 'Ca.O4S' -> 'Ca.O4S.7H2O' (#321); the label states 7 water(s) of hydration, and the recorded formula was byte-identical to the anhydrous parent CHEBI:31346's ChEBI formula ('Ca.O4S') — the mark of a value inherited from the parent rather than measured for this record. Water appended in ChEBI's own dot-separated notation.
2026-08-27T03:16:39.518530+00:00 refresh_occurrence_statistics CORRECTED occurrence_statistics 2/2 -> 19/19 (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]
2026-08-29T04:18:06.717433+00:00 hydrate_family_cas CORRECTED cas_rn 7778-18-9 REMOVED, not replaced: it is the anhydrous CaSO4 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 CHEBI:31346 -> kgmicrobe.compound:caso4_x_7_h2o; mapping_quality SYNONYM_MATCH -> CLOSE_MATCH. Cleared unverified chemical_properties {'data_source': 'PubChem (via CHEBI:31346)', 'retrieval_date': '2026-04-09T00:32:50.689620+00:00', 'molecular_formula': 'Ca.O4S.7H2O', 'inchi': 'InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2', 'smiles': 'O=S(=O)([O-])[O-].[Ca+2]'} and marked 2 anhydrous or wrong-hydrate synonym(s) as REJECTED_LABEL for mediadive.compound:2000 (#344).
2026-09-12T00:00:00+00:00 fix_malformed_hydrate_identities REFRESHED_MALFORMED_SULFATE_OCCURRENCES MAPPED occurrence_statistics 19/19 -> 4/4 after moving CaSO4/K2SO4 x 7 H2O memberships off the anhydrous parent identifiers (#344).