Sodium cholate hydrate

cas:206986-87-0 chemically defined MAPPED CHEBI CLOSE_MATCH

Ontology mapping

Primary identifier
cas:206986-87-0
Ontology term
CHEBI:26711 — sodium cholate
Ontology label
sodium cholate

Synonyms (1)

SynonymTypeSourceOccurrences
sodium 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate EXACT_SYNONYM chebi_synonym_review

Chemical properties

Cas rn
206986-87-0
Data source
CultureBotHT compounds_to_cas.csv
Retrieval date
2026-04-29T06:51:33.117170+00:00
Molecular formula
C24H41NaO6
Smiles
CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+]
Inchi
InChI=1S/C24H40O5.Na.H2O/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);;1H2/q;+1;/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;;/m1../s1
Pubchem cid
23679061

Evidence (3)

DATABASE_MATCH via CultureBotHT

Imported from CultureBotHT. CAS-RN 206986-87-0 present, but no CHEBI entry exists (checked OAK CHEBI sqlite + PubChem CID synonyms). FEBA/Hans80 panels: Hans80metals. 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='Sodium cholate hydrate'

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:26711 ('sodium cholate') — 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:206986-87-0 as primary identifier; no CHEBI entry exists for this compound.
2026-05-01T07:35:36.229851+00:00 auto_classify_ingredient_type AUTO_CLASSIFY_INGREDIENT_TYPE set ingredient_type=SINGLE_INGREDIENT (cas: primary (defined chemical))
2026-05-02T02:55:11.670083+00:00 auto_classify_ingredient_type AUTO_BACKFILL_PUBCHEM_CHEMISTRY molecular_formula=C24H41NaO6; smiles=CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C); inchi=InChI=1S/C24H40O5.Na.H2O/c1-13(4-7-21(28)29)16-5-6
2026-05-02T03:12:18.337427+00:00 auto_classify_ingredient_type AUTO_CLASSIFY_INGREDIENT_TYPE set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula))
2026-05-02T05:00:24.303330+00:00 backfill_parent_terms BACKFILL_PARENT_CHEBI set ontology_mapping parent=CHEBI:26711 (stem-substring)
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.