Ontology mapping
- Primary identifier
-
NCIT:C216370 - Notes
- Source CAS, NCIT, FDA W4917XZ12G and PubChem 3041330 agree on the stereospecific monohydrochloride. Preserve the existing stereochemical InChI and align its SMILES; no free base or other salt is substituted.
Chemical properties
- Cas rn
- 53912-89-3
- Data source
- reports/sssom_completion_20260921/mapping_review/identity-review-20260924/README.md; original source claim preserved in source-records.json
- Retrieval date
- 2026-09-24T00:00:00Z
- Molecular formula
- C10H15ClN2
- Smiles
- C1CCN[C@@H](C1)C2=CN=CC=C2.Cl
- Inchi
- InChI=1S/C10H14N2.ClH/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;/h3-4,6,8,10,12H,1-2,5,7H2;1H/t10-;/m0./s1
- Pubchem cid
- 3041330
Evidence (3)
DATABASE_MATCH
via CultureBotHT
Historical source assertion; grounding superseded by #762/#753 review: Imported from CultureBotHT. CAS-RN 53912-89-3 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.
DATABASE_MATCH
via NCIT via OLS (label-exact)
Historical source assertion; grounding superseded by #762/#753 review: Parent class identified via label-exact; matched_via='Anabasine Hydrochloride'
CURATOR_JUDGMENT
via reports/sssom_completion_20260921/mapping_review/identity-review-20260924/README.md
Source CAS, NCIT, FDA W4917XZ12G and PubChem 3041330 agree on the stereospecific monohydrochloride. Preserve the existing stereochemical InChI and align its SMILES; no free base or other salt is substituted.
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:53912-89-3 as primary identifier; no CHEBI entry exists for this compound. |
| 2026-05-01T07:35:32.190434+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (cas: primary (defined chemical)) | |
| 2026-05-02T02:51:50.919243+00:00 | auto_classify_ingredient_type | AUTO_BACKFILL_PUBCHEM_CHEMISTRY | molecular_formula=C10H15ClN2; smiles=C1CCNC(C1)C2=CN=CC=C2.Cl; inchi=InChI=1S/C10H14N2.ClH/c1-2-7-12-10(5-1)9-4-3-6-11- | |
| 2026-05-02T03:12:12.490375+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula)) | |
| 2026-05-02T04:40:14.931532+00:00 | backfill_parent_terms | BACKFILL_PARENT_NCIT | set ontology_mapping parent=NCIT:C216370 (label-exact) | |
| 2026-09-24T07:10:47.876708+00:00 | kgmicrobe_identity_review_20260924 LLM | CORRECTED | MAPPED | Source CAS, NCIT, FDA W4917XZ12G and PubChem 3041330 agree on the stereospecific monohydrochloride. Preserve the existing stereochemical InChI and align its SMILES; no free base or other salt is substituted. |