Ontology mapping
- Primary identifier
-
CHEBI:2596 - Ontology label
- alliin
Nutritional roles
- Role
- AMINO_ACID_SOURCE
- Confidence
- 0.7
- Evidence
- Reference type
- COMPUTATIONAL_PREDICTION
- Reference text
- Inferred from CHEBI ancestry: subclass/has_role of CHEBI:33709 (amino acid)
- Curator note
- Provisional role inferred from CHEBI is_a/has_role closure; review recommended.
Synonyms (1)
| Synonym | Type | Source | Occurrences |
|---|---|---|---|
| 3-[(S)-prop-2-ene-1-sulfinyl]-L-alanine | EXACT_SYNONYM | chebi_synonym_review |
Chemical properties
- Cas rn
- 556-27-4
- Data source
- CultureBotHT compounds_to_cas.csv
- Retrieval date
- 2026-04-29T06:34:31.158938+00:00
- Molecular formula
- C6H11NO3S
- Inchi
- InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1
- Smiles
- C=CC[S@](=O)C[C@H](N)C(=O)O
Evidence (1)
DATABASE_MATCH
via CultureBotHT
Imported from CultureBotHT. CAS-RN→CHEBI mapping resolved via OAK CHEBI sqlite (cas xref).
Occurrence statistics
- Total occurrences
- 0
- Distinct media
- 0
Curation history
| Timestamp | Curator | Action | New status | Changes |
|---|---|---|---|---|
| 2026-04-29T06:34:31.158938+00:00 | audit_cas_chebi_followup | CREATED_FROM_CAS_LOOKUP | MAPPED | Created from CultureBotHT CAS-RN=556-27-4; CHEBI resolved via OAK CHEBI sqlite (cas xref); Imported from CultureBotHT. CAS-RN→CHEBI mapping resolved via OAK CHEBI sqlite (cas xref). |
| 2026-05-01T07:35:34.285757+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (CHEBI primary) | |
| 2026-05-01T08:08:30.287519+00:00 | auto_classify_ingredient_type | AUTO_BACKFILL_CHEBI_CHEMISTRY | molecular_formula=C6H11NO3S; inchi=InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,; smiles=C=CC[S@](=O)C[C@H](N)C(=O)O | |
| 2026-05-02T03:12:15.430678+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula)) | |
| 2026-05-30T00:34:39.488828+00:00 | infer_roles_from_chebi_ancestry | ANNOTATED | Added media role: AMINO_ACID_SOURCE (confidence: 0.70) | |
| 2026-07-20T00:00:00+00:00 | migrate_media_roles_to_facets | ANNOTATED | Migrated legacy media_roles to role facets (#128): AMINO_ACID_SOURCE -> nutritional_roles.AMINO_ACID_SOURCE | |
| 2026-08-10T00:00:00+00:00 | regrade_synonym_matches | REGRADED_EXACT_TO_SYNONYM | mapping_quality EXACT_MATCH -> SYNONYM_MATCH (#317). The record's label does not equal the term's primary label 'alliin'; it matches the ChEBI synonym '(+)-L-Alliin' on CHEBI:2596. The schema defines EXACT_MATCH as a direct match to the term and SYNONYM_MATCH as a match to a known synonym, so the recorded grade overstated. ontology_id is unchanged — the term is correct. The SSSOM predicate is unaffected (both grades emit skos:exactMatch). | |
| 2026-08-24T00:00:00+00:00 | regrade_synonym_matches | REGRADED_TO_CAS_RN_LOOKUP | mapping_quality SYNONYM_MATCH -> CAS_RN_LOOKUP (#317). The record was created by an explicit CAS-to-ChEBI lookup and its current CAS RN 556-27-4 uniquely resolves by ChEBI xref to CHEBI:2596 'alliin'. CAS_RN_LOOKUP records the method that established this mapping; a lexical grade would discard that provenance. ontology_id is unchanged. The own-identifier SSSOM predicate remains skos:exactMatch under Rule D (#438), independently of mapping quality. |