Ontology mapping
- Primary identifier
-
cas:4337-33-1 - Ontology term
-
CHEBI:16457— S,S-dimethyl-beta-propiothetin - Ontology label
- S,S-dimethyl-beta-propiothetin
Rejected enrichment labels (1)
Provenance-only candidates: these are not synonyms and do not resolve to this record.
| Rejected label | Disposition | Source | Occurrences |
|---|---|---|---|
| 3-(dimethylsulfonio)propanoate | REJECTED_LABEL | chebi_synonym_review |
Chemical properties
- Cas rn
- 4337-33-1
- Data source
- PubChem CID 5316899
- Retrieval date
- 2026-09-12T00:00:00+00:00
- Pubchem cid
- 5316899
- Molecular formula
- C5H11ClO2S
- Inchi
- InChI=1S/C5H10O2S.ClH/c1-8(2)4-3-5(6)7;/h3-4H2,1-2H3;1H
- Smiles
- C[S+](C)CCC(=O)O.[Cl-]
Evidence (2)
DATABASE_MATCH
via CultureBotHT
SUPERSEDED (#455): the CAS-selected ChEBI term denotes a different salt/counterion form. Original note follows. Imported from CultureBotHT. CAS-RN→CHEBI mapping resolved via OAK CHEBI sqlite (cas xref).
CURATOR_JUDGMENT
via MIM curation (#455)
The CultureBotHT label names the hydrochloride/chloride form, while CHEBI:16457 denotes zwitterionic DMSP with no chloride. PubChem CID 5316899 verifies CAS 4337-33-1 for the chloride, and no exact local ChEBI term denotes this salt. Per MAPPING_SEMANTICS.md Section 3, the record now uses cas:4337-33-1 as the exact registry identity plus a narrowMatch to CHEBI:16457.
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=7314-30-9; CHEBI resolved via OAK CHEBI sqlite (cas xref); Imported from CultureBotHT. CAS-RN→CHEBI mapping resolved via OAK CHEBI sqlite (cas xref). |
| 2026-05-01T07:35:33.286918+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (CHEBI primary) | |
| 2026-05-01T08:08:29.233015+00:00 | auto_classify_ingredient_type | AUTO_BACKFILL_CHEBI_CHEMISTRY | molecular_formula=C5H10O2S; inchi=InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3; smiles=C[S+](C)CCC(=O)[O-] | |
| 2026-05-02T03:12:14.051370+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula)) | |
| 2026-09-12T00:00:00+00:00 | fix_cas_counterion_identity_conflicts | REGROUNDED_COUNTERION_FORM | MAPPED | identifier CHEBI:16457 -> cas:4337-33-1; CAS-RN 7314-30-9 -> 4337-33-1; ontology mapping set to NARROW_MATCH CHEBI:16457 ('S,S-dimethyl-beta-propiothetin'). Replaced target-derived chemistry with PubChem CID 5316899 and marked 1 inherited ChEBI synonym(s) as REJECTED_LABEL (#455). |