Sodium acetate·3H2O

CHEBI:32138 chemically defined REJECTED CHEBI NARROW_MATCH

Ontology mapping

Primary identifier
CHEBI:32138
Ontology label
sodium acetate trihydrate
kg-microbe node
CHEBI:32138

Physicochemical roles

Synonyms (5)

SynonymTypeSourceOccurrences
Role: Buffer; Properties: Defined component, Organic compound, Simple component RAW_TEXT CultureMech
Role: Buffer; Properties: Organic compound, Simple component, Defined component RAW_TEXT CultureMech
Sodium acetate・3H2O HYDRATE_FORM kg_microbe
anhydrous sodium acetate EXACT_SYNONYM kg_microbe
sodium acetate anhydrous EXACT_SYNONYM kg_microbe

Chemical properties

Cas rn
127-09-3
Data source
CultureBotHT compounds_to_cas.csv
Retrieval date
2026-04-05T21:48:45.714029+00:00
Molecular formula
C2H3O2.Na.3H2O
Inchi
InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
Smiles
CC(=O)[O-].[Na+]

Evidence (3)

DATABASE_MATCH via CultureMech

[HISTORICAL — superseded by the #321 re-grade below: this record is a hydrate of CHEBI:32954, not an exact match to it] Imported from CultureMech pipeline, quality=DIRECT_MATCH

DATABASE_MATCH via MIM curation (#321/#334)

identifier CHEBI:32954 -> kgmicrobe.compound:sodium_acetate3h2o; mapping_quality SYNONYM_MATCH -> NARROW_MATCH. The record is a hydrate of CHEBI:32954 ('sodium acetate') 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 'C2H3O2.Na' -> 'C2H3O2.Na.3H2O'. 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 3 water(s) of hydration, and the recorded formula was byte-identical to the anhydrous parent CHEBI:32954's ChEBI formula ('C2H3O2.Na') — the mark of a value inherited from the parent rather than measured for this record. Water appended in ChEBI's own dot-separated notation.

Occurrence statistics

Total occurrences
0
Distinct media
0

Curation history

TimestampCuratorActionNew statusChanges
2026-03-09T06:54:18.022301+00:00 import_from_culturemech IMPORTED MAPPED Initial import from CultureMech pipeline
2026-04-05T21:48:45.714031+00:00 fetch_cas_rn_from_culturebot_csv ADDED_CAS_RN MAPPED Added CAS-RN:127-09-3 from CultureBotHT compounds_to_cas.csv (matched: Sodium acetate·3H2O)
2026-04-18T00:00:00+00:00 cbclaw_kg_microbe_sweep LLM ADDED_SYNONYMS MAPPED Added 3 synonyms from kg-microbe P4.4 enrichment: Sodium acetate・3H2O, anhydrous sodium acetate, sodium acetate anhydrous
2026-05-01T07:35:36.202533+00:00 auto_classify_ingredient_type AUTO_CLASSIFY_INGREDIENT_TYPE set ingredient_type=SINGLE_INGREDIENT (CHEBI primary)
2026-05-01T08:08:32.290584+00:00 auto_classify_ingredient_type AUTO_BACKFILL_CHEBI_CHEMISTRY molecular_formula=C2H3O2.Na; inchi=InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-; smiles=CC(=O)[O-].[Na+]
2026-05-02T03:12:18.299629+00:00 auto_classify_ingredient_type AUTO_CLASSIFY_INGREDIENT_TYPE set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula))
2026-05-29T23:35:36.112790+00:00 extract_roles_from_synonyms ANNOTATED Added media role: BUFFER (confidence: 1.00)
2026-07-20T00:00:00+00:00 migrate_media_roles_to_facets ANNOTATED Migrated legacy media_roles to role facets (#128): BUFFER -> physicochemical_roles.BUFFER
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 'sodium acetate'; it matches the ChEBI synonym 'anhydrous sodium acetate' on CHEBI:32954. 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 mint_hydrate_registry_terms MINTED_REGISTRY_FOR_HYDRATE identifier CHEBI:32954 -> kgmicrobe.compound:sodium_acetate3h2o; mapping_quality SYNONYM_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 'C2H3O2.Na' -> 'C2H3O2.Na.3H2O' (#321); the label states 3 water(s) of hydration, and the recorded formula was byte-identical to the anhydrous parent CHEBI:32954's ChEBI formula ('C2H3O2.Na') — 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 merge_minted_hydrate_duplicates MERGED_INTO Merged into CHEBI:32138 'Sodium acetate trihydrate'; occurrences transferred. The 'kgmicrobe.compound:sodium_acetate3h2o' minted for this record is withdrawn: §3 step 3 requires that no specific term exists, and one does (ChEBI label search for the trihydrate of the minted-off parent), so step 1 applied and the target identifier was already held. Tombstoned REJECTED, SSSOM rows dropped (#321).
2026-08-15T00:00:00+00:00 fix_tombstone_pointers REFRESHED_TOMBSTONE_ONTOLOGY_ID ontology_id CHEBI:32954 -> CHEBI:32138 (#360). The merge set identifier and status but left ontology_mapping untouched, so this tombstone kept advertising a term it no longer asserts — anything indexing by ontology_id routed through it. Now agrees with the merge target 'Sodium acetate trihydrate'. Provenance is unaffected: what the record used to assert is in this history.
2026-09-09T00:00:00+00:00 fix_kg_microbe_node_id_drift CORRECTED kg_microbe_node_id CHEBI:32954 -> CHEBI:32138 (#554). The compatibility node id lagged a same-prefix identifier correction; the downstream node id must match the curated identifier unless a record intentionally crosses CURIE prefixes.