Gly-Gln monohydrate

cas:172669-64-6 chemically defined MAPPED CHEBI CLOSE_MATCH

Ontology mapping

Primary identifier
cas:172669-64-6
Ontology term
CHEBI:73898 — Gly-Gln
Ontology label
Gly-Gln

Synonyms (1)

SynonymTypeSourceOccurrences
glycyl-L-glutamine EXACT_SYNONYM chebi_synonym_review

Chemical properties

Cas rn
172669-64-6
Data source
CultureBotHT compounds_to_cas.csv
Retrieval date
2026-04-29T06:51:33.117170+00:00
Molecular formula
C7H15N3O5
Inchi
InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1
Smiles
NCC(=O)N[C@@H](CCC(N)=O)C(=O)O

Evidence (3)

DATABASE_MATCH via CultureBotHT

Imported from CultureBotHT. CAS-RN 172669-64-6 present, but no CHEBI entry exists (checked OAK CHEBI sqlite + PubChem CID synonyms). Curator can promote to a CHEBI primary if/when CHEBI adds the term.

DATABASE_MATCH via CHEBI via OLS (stem-substring)

Parent class identified via stem-substring; matched_via='Gly-Gln monohydrate'

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:73898 ('Gly-Gln') — 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.

Occurrence statistics

Total occurrences
0
Distinct media
0

Curation history

TimestampCuratorActionNew statusChanges
2026-04-29T06:51:33.117170+00:00 audit_add_remaining_culturebotht CREATED_FROM_CAS_FALLBACK MAPPED Created with cas:172669-64-6 as primary identifier; no CHEBI entry exists for this compound.
2026-05-01T07:35:33.815164+00:00 auto_classify_ingredient_type AUTO_CLASSIFY_INGREDIENT_TYPE set ingredient_type=SINGLE_INGREDIENT (cas: primary (defined chemical))
2026-05-02T03:12:14.741986+00:00 auto_classify_ingredient_type AUTO_CLASSIFY_INGREDIENT_TYPE set ingredient_type=SINGLE_INGREDIENT (cas: primary (defined chemical))
2026-05-02T04:48:47.732932+00:00 backfill_parent_terms BACKFILL_PARENT_CHEBI set ontology_mapping parent=CHEBI:73898 (stem-substring)
2026-05-02T23:59:50.894673+00:00 auto_classify_ingredient_type AUTO_BACKFILL_CHEBI_CHEMISTRY molecular_formula=C7H13N3O4; inchi=InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9); smiles=NCC(=O)N[C@@H](CCC(N)=O)C(=O)O
2026-08-13T00:00:00+00:00 fix_parent_inherited_formulas CORRECTED_INHERITED_FORMULA molecular_formula 'C7H13N3O4' -> 'C7H15N3O5' (#326). The recorded value was identical to the narrowMatch parent's, so it described the parent rather than this salt/hydrate. Corrected from the record's own CAS 172669-64-6, which resolves in PubChem to 'Glycyl-glutamine monohydrate' — provenance independent of the ChEBI mapping under test, per MAPPING_SEMANTICS §3. The narrowMatch itself is correct and is unchanged.
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.