Ontology mapping
- Primary identifier
-
CHEBI:182320
Synonyms (1)
| Synonym | Type | Source | Occurrences |
|---|---|---|---|
| 2-[[(4R)-4-[(3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid | EXACT_SYNONYM | chebi_synonym_review |
Chemical properties
- Cas rn
- 1192657-83-2
- Data source
- CultureBotHT compounds_to_cas.csv
- Retrieval date
- 2026-04-29T06:04:17.380972+00:00
- Molecular formula
- C26H45NO7
- Inchi
- InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20?,21+,24?,25+,26-/m1/s1
- Smiles
- [H][C@]12CC(O)C3[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)NCC(=O)O)[C@@]1(C)CC[C@@H](O)C2
Evidence (2)
Imported from CultureBotHT.
molecular_formula 'C26H43NO6' -> 'C26H45NO7'. The record's own CAS 1192657-83-2 resolves in PubChem to a title matching the label verbatim ('Glycocholic acid hydrate') with formula C26H45NO7 — exactly one H2O more than the recorded value. **Two authorities disagree here and the divergence is deliberate**: the mapped term CHEBI:182320, whose own label is 'Glycocholic acid hydrate', records the *anhydrous* C26H43NO6, so after this change the record no longer matches its EXACT_MATCH term's formula. PubChem is preferred because its value is tied to the specific registered substance this record's CAS denotes, whereas ChEBI carrying an anhydrous formula on a term it names a hydrate is the same modelling gap as #342. Flagged rather than hidden: if #342 concludes ChEBI's hydrate handling should be taken at face value, this record should revert.
Occurrence statistics
- Total occurrences
- 0
- Distinct media
- 0
Curation history
| Timestamp | Curator | Action | New status | Changes |
|---|---|---|---|---|
| 2026-04-29T06:04:17.380972+00:00 | audit_integrate_culturebotht | CREATED_FROM_CULTUREBOTHT | MAPPED | Created from CultureBotHT compounds_to_cas.csv (CAS=1192657-83-2); Imported from CultureBotHT. |
| 2026-05-01T07:35:33.845714+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (CHEBI primary) | |
| 2026-05-01T08:08:29.810591+00:00 | auto_classify_ingredient_type | AUTO_BACKFILL_CHEBI_CHEMISTRY | molecular_formula=C26H43NO6; inchi=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33); smiles=[H][C@]12CC(O)C3[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3 | |
| 2026-05-02T03:12:14.782071+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula)) | |
| 2026-08-13T00:00:00+00:00 | add_water_of_hydration | ADDED_WATER_OF_HYDRATION | molecular_formula 'C26H43NO6' -> 'C26H45NO7'. The record's own CAS 1192657-83-2 resolves in PubChem to a title matching the label verbatim ('Glycocholic acid hydrate') with formula C26H45NO7 — exactly one H2O more than the recorded value. Two authorities disagree here and the divergence is deliberate: the mapped term CHEBI:182320, whose own label is 'Glycocholic acid hydrate', records the *anhydrous* C26H43NO6, so after this change the record no longer matches its EXACT_MATCH term's formula. PubChem is preferred because its value is tied to the specific registered substance this record's CAS denotes, whereas ChEBI carrying an anhydrous formula on a term it names a hydrate is the same modelling gap as #342. Flagged rather than hidden: if #342 concludes ChEBI's hydrate handling should be taken at face value, this record should revert. (#321) |