Betaine x H2O

CHEBI:91242 chemically defined MAPPED CHEBI EXACT_MATCH

Ontology mapping

Primary identifier
CHEBI:91242
Ontology label
glycine betaine hydrate
kg-microbe node
CHEBI:91242

Synonyms (4)

SynonymTypeSourceOccurrences
Role: Growth factor; Properties: Defined component, Simple component, Organic compound RAW_TEXT CultureMech
Role: Growth factor; Properties: Organic compound, Defined component, Simple component RAW_TEXT CultureMech
(trimethylazaniumyl)acetate--water (1/1) EXACT_SYNONYM chebi_synonym_review
carboxy-N,N,N-trimethylmethanaminium hydroxide EXACT_SYNONYM chebi_synonym_review

Chemical properties

Cas rn
590-47-6
Data source
OAK/CHEBI exact hydrate term CHEBI:91242
Retrieval date
2026-09-10T00:00:00+00:00
Molecular formula
C5H11NO2.H2O
Inchi
InChI=1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2
Smiles
C[N+](C)(C)CC(=O)[O-].O

Evidence (5)

DATABASE_MATCH via CultureMech

[HISTORICAL — superseded by the #321 re-grade below: this record is a hydrate of CHEBI:17750, not an exact match to it] Imported from CultureMech pipeline, quality=DIRECT_MATCH

DATABASE_MATCH via MIM curation (#321/#334)

identifier CHEBI:17750 -> kgmicrobe.compound:betaine_x_h2o; mapping_quality EXACT_MATCH -> NARROW_MATCH. The record is a hydrate of CHEBI:17750 ('glycine betaine') 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 'C5H11NO2' -> 'C5H11NO2.H2O'. 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 1 water(s) of hydration, and the recorded formula was byte-identical to the anhydrous parent CHEBI:17750's ChEBI formula ('C5H11NO2') — 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:17750 ('glycine betaine') — 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.

DATABASE_MATCH via MIM curation (#321)

Promoted from CHEBI:17750 ('glycine betaine') to the exact ChEBI hydrate term CHEBI:91242 ('glycine betaine hydrate'). The label names a hydrate and ChEBI has a term for that hydrate, so MAPPING_SEMANTICS.md Section 3 step 1 applies.

Occurrence statistics

Total occurrences
40
Distinct media
40

Curation history

TimestampCuratorActionNew statusChanges
2026-03-09T06:54:18.022301+00:00 import_from_culturemech IMPORTED MAPPED Initial import from CultureMech pipeline
2026-04-05T19:51:12.210182+00:00 fetch_cas_rn_from_pubchem ADDED_CAS_RN MAPPED Added CAS-RN:107-43-7 from PubChem API via name lookup (Betaine)
2026-04-05T23:43:18.984887+00:00 fetch_cas_rn_with_preprocessing ADDED_CAS_RN MAPPED Added CAS-RN:17146-86-0 from PubChem API (preprocessed) via name preprocessing (Betaine x H2O)
2026-04-18T00:00:00+00:00 cbclaw_kg_microbe_sweep LLM ADDED_SYNONYMS MAPPED Added 14 synonyms from kg-microbe P4.4 enrichment: (trimethylammonio)acetate, (trimethylammoniumyl)acetate, 1-carboxy-N,N,N-trimethylmethanaminium inner salt, 2-N,N,N-trimethylammonio acetate, Bet, ... (9 more)
2026-04-19T07:39:40.088622+00:00 audit_mim_merge MERGED_FROM_DUPLICATES MAPPED Absorbed 1 duplicate MIM record(s) into this one: Betaine.yaml. Synonyms, curation_history, and occurrence counts were unioned/summed; winner selected by highest occurrence count with preferred_term readability tie-break.
2026-04-19T07:39:40.088267+00:00 audit_resolve_risky_cas_rn RESOLVED_CAS_RN_CONFLICT MAPPED CAS-RN conflict across merged group (107-43-7|17146-86-0) resolved via OAK canonical xref: 107-43-7 (match)
2026-05-01T07:35:32.404072+00:00 auto_classify_ingredient_type AUTO_CLASSIFY_INGREDIENT_TYPE set ingredient_type=SINGLE_INGREDIENT (CHEBI primary)
2026-05-01T08:08:28.215517+00:00 auto_classify_ingredient_type AUTO_BACKFILL_CHEBI_CHEMISTRY molecular_formula=C5H11NO2; inchi=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3; smiles=C[N+](C)(C)CC(=O)[O-]
2026-05-02T03:12:12.815638+00:00 auto_classify_ingredient_type AUTO_CLASSIFY_INGREDIENT_TYPE set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula))
2026-06-09T05:23:46.730447+00:00 correct_stale_ontology_labels.py CORRECTED ontology_label 'Betaine x H2O' -> 'glycine betaine': synced to canonical CHEBI label (preferred_term 'Betaine x H2O' unchanged).
2026-08-13T00:00:00+00:00 mint_hydrate_registry_terms MINTED_REGISTRY_FOR_HYDRATE identifier CHEBI:17750 -> kgmicrobe.compound:betaine_x_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 'C5H11NO2' -> 'C5H11NO2.H2O' (#321); the label states 1 water(s) of hydration, and the recorded formula was byte-identical to the anhydrous parent CHEBI:17750's ChEBI formula ('C5H11NO2') — 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.
2026-08-27T03:16:39.518427+00:00 refresh_occurrence_statistics CORRECTED occurrence_statistics 20/20 -> 40/40 (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]
2026-09-10T00:00:00+00:00 fix_remaining_hydrate_regroundings PROMOTED_TO_SPECIFIC_HYDRATE identifier kgmicrobe.compound:betaine_x_h2o -> CHEBI:91242; ontology_id CHEBI:17750 -> CHEBI:91242; mapping_quality -> EXACT_MATCH. Structure fields were copied from the exact ChEBI hydrate term, 15 stale anhydrous exact synonym(s) were replaced, and stale kg_microbe_node_id values were aligned where present (#321).