Ontology mapping
- Primary identifier
-
cas:4502-00-5 - Ontology term
-
CHEBI:48430— 4-methyl-2-oxopentanoic acid - Ontology label
- 4-methyl-2-oxopentanoic acid
Synonyms (1)
| Synonym | Type | Source | Occurrences |
|---|---|---|---|
| Sodium 4-methyl-2-oxovalerate | EXACT_SYNONYM | culturebotht |
Rejected enrichment labels (1)
Provenance-only candidates: these are not synonyms and do not resolve to this record.
| Rejected label | Disposition | Source | Occurrences |
|---|---|---|---|
| 4-Methyl-2-oxopentanoate | REJECTED_LABEL | chebi_synonym_review |
Chemical properties
- Cas rn
- 4502-00-5
- Data source
- CultureBotHT compounds_to_cas.csv
- Retrieval date
- 2026-04-29T06:51:33.117170+00:00
- Molecular formula
- C6H9NaO3
- Smiles
- CC(C)CC(=O)C(=O)[O-].[Na+]
- Inchi
- InChI=1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
- Pubchem cid
- 4137900
Evidence (2)
DATABASE_MATCH
via CultureBotHT
Imported from CultureBotHT. CAS-RN 4502-00-5 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='4-Methyl-2-oxopentanoic acid sodium salt'
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:4502-00-5 as primary identifier; no CHEBI entry exists for this compound. |
| 2026-05-01T07:35:31.898912+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (cas: primary (defined chemical)) | |
| 2026-05-02T02:51:27.546910+00:00 | auto_classify_ingredient_type | AUTO_BACKFILL_PUBCHEM_CHEMISTRY | molecular_formula=C6H9NaO3; smiles=CC(C)CC(=O)C(=O)[O-].[Na+]; inchi=InChI=1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1- | |
| 2026-05-02T03:12:12.087065+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula)) | |
| 2026-05-02T04:38:11.845176+00:00 | backfill_parent_terms | BACKFILL_PARENT_CHEBI | set ontology_mapping parent=CHEBI:48430 (stem-substring) | |
| 2026-09-22T20:41:14.285965+00:00 | claude LLM | REJECTED_PARENT_NAME_SYNONYMS | Retyped names of the parent compound or of a different hydrate as provenance-only REJECTED_LABEL, because this record is a distinct salt, hydrate or tombstone form and the label index resolved the parent's name here (#232): '4-Methyl-2-oxopentanoate'. Preserved original text and source metadata. No identity, mapping, role, or remaining-synonym claim was adjudicated. |