Ontology mapping
- Primary identifier
-
NCIT:C221850
Synonyms (1)
| Synonym | Type | Source | Occurrences |
|---|---|---|---|
| Anisodamine Hydrobromide () | RAW_TEXT | CultureBotHT |
Chemical properties
- Cas rn
- 55449-49-5
- Data source
- PubChem CID 118856046 (anisodamine hydrobromide) via CAS 55449-49-5; upstream CultureBotHT row carried the free-base CAS 17659-49-3
- Retrieval date
- 2026-04-29T06:51:33.117170+00:00
- Molecular formula
- C17H24BrNO4
- Pubchem cid
- 118856046
Evidence (3)
Imported from CultureBotHT. CAS-RN 17659-49-3 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.
SUPERSEDED (#312): Parent class identified via stem-substring; matched_via='Anisodamine Hydrobromide ()'
identifier cas:17659-49-3 -> NCIT:C221850; ontology NCIT:C221850 ('Anisodamine Hydrobromide') -> NCIT:C221850 ('Anisodamine Hydrobromide'); mapping_quality NARROW_MATCH -> EXACT_MATCH. The label is the hydrobromide; the identifier cas:17659-49-3 is the free base (PubChem CID 2198, C17H23NO4, no bromine), so the published exactMatch asserted identity between a salt and its free base. NCIT:C221850 has the label 'Anisodamine Hydrobromide' exactly, once the empty '()' ingest artefact is stripped from the record's label (kept as RAW_TEXT). Section 3 step 1: the NCIT term is the identifier, EXACT_MATCH. The salt's CAS is 55449-49-5 (PubChem CID 118856046, C17H24BrNO4); the free-base InChI/SMILES are dropped and 17659-49-3 is recorded in the note as the upstream free-base CAS, not as identity.
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:17659-49-3 as primary identifier; no CHEBI entry exists for this compound. |
| 2026-05-01T07:35:32.206263+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (cas: primary (defined chemical)) | |
| 2026-05-02T02:51:53.151451+00:00 | auto_classify_ingredient_type | AUTO_BACKFILL_PUBCHEM_CHEMISTRY | molecular_formula=C17H23NO4; smiles=CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3; inchi=InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-1 | |
| 2026-05-02T03:12:12.511800+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula)) | |
| 2026-05-02T04:40:29.665007+00:00 | backfill_parent_terms | BACKFILL_PARENT_NCIT | set ontology_mapping parent=NCIT:C221850 (stem-substring) | |
| 2026-09-23T00:44:54.439691+00:00 | claude LLM | REGRADED_PARENT_TO_IDENTITY | MAPPED | identifier cas:17659-49-3 -> NCIT:C221850; ontology NCIT:C221850 ('Anisodamine Hydrobromide') -> NCIT:C221850 ('Anisodamine Hydrobromide'); mapping_quality NARROW_MATCH -> EXACT_MATCH. The label is the hydrobromide; the identifier cas:17659-49-3 is the free base (PubChem CID 2198, C17H23NO4, no bromine), so the published exactMatch asserted identity between a salt and its free base. NCIT:C221850 has the label 'Anisodamine Hydrobromide' exactly, once the empty '()' ingest artefact is stripped from the record's label (kept as RAW_TEXT). Section 3 step 1: the NCIT term is the identifier, EXACT_MATCH. The salt's CAS is 55449-49-5 (PubChem CID 118856046, C17H24BrNO4); the free-base InChI/SMILES are dropped and 17659-49-3 is recorded in the note as the upstream free-base CAS, not as identity. (#312) preferred_term 'Anisodamine Hydrobromide ()' -> 'Anisodamine Hydrobromide'; the raw string is kept as RAW_TEXT. |