Ontology mapping
- Primary identifier
-
cas:1219589-99-7 - Ontology term
-
CHEBI:18064— 3-hydroxyisobutyric acid - Ontology label
- 3-hydroxyisobutyric acid
Chemical properties
- Cas rn
- 1219589-99-7
- Data source
- CultureBotHT compounds_to_cas.csv
- Retrieval date
- 2026-04-29T06:51:33.117170+00:00
- Molecular formula
- C4H7NaO3
- Smiles
- CC(CO)C(=O)[O-].[Na+]
- Inchi
- InChI=1S/C4H8O3.Na/c1-3(2-5)4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1
- Pubchem cid
- 71311737
Evidence (3)
DATABASE_MATCH
via CultureBotHT
Imported from CultureBotHT. CAS-RN 1219589-99-7 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='DL-3-Hydroxyisobutyric acid sodium salt'
DATABASE_MATCH
via MIM curation (#322)
narrowMatch parent CHEBI:26714 ('sodium salt') -> CHEBI:18064 ('3-hydroxyisobutyric acid'). The previous parent was the class of all sodium salts: it retained the counterion and discarded the compound, collapsing unrelated ingredients onto one node. Chosen because it is the acid the label names; the term is stereo-unspecified, which matches the label's DL-. The record stays cas-primary per MAPPING_SEMANTICS §3 step 2; only the parent moves.
Occurrence statistics
- Total occurrences
- 0
- Distinct media
- 0
Curation history
| Timestamp | Curator | Action | New status | Changes |
|---|---|---|---|---|
| 2026-04-29T06:51:33.117170+00:00 | audit_add_remaining_culturebotht | CREATED_FROM_CAS_FALLBACK | MAPPED | Created with cas:1219589-99-7 as primary identifier; no CHEBI entry exists for this compound. |
| 2026-05-01T07:35:33.180674+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (cas: primary (defined chemical)) | |
| 2026-05-02T02:52:47.769470+00:00 | auto_classify_ingredient_type | AUTO_BACKFILL_PUBCHEM_CHEMISTRY | molecular_formula=C4H7NaO3; smiles=CC(CO)C(=O)[O-].[Na+]; inchi=InChI=1S/C4H8O3.Na/c1-3(2-5)4(6)7;/h3,5H,2H2,1H3,( | |
| 2026-05-02T03:12:13.903005+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula)) | |
| 2026-05-02T04:45:44.858669+00:00 | backfill_parent_terms | BACKFILL_PARENT_CHEBI | set ontology_mapping parent=CHEBI:26714 (stem-substring) | |
| 2026-08-13T00:00:00+00:00 | reground_compositional_classes | REGROUNDED_PARENT_TERM | ontology_mapping CHEBI:26714 'sodium salt' -> CHEBI:18064 '3-hydroxyisobutyric acid' (#322); the acid the label names; the term is stereo-unspecified, which matches the label's DL-. |