Ontology mapping
- Primary identifier
-
CHEBI:3514 - Ontology label
- Ceftriaxone disodium salt hemiheptahydrate
Physicochemical roles
- Role
- SELECTIVE_AGENT
- Confidence
- 0.8
- Evidence
- Reference type
- COMPUTATIONAL_PREDICTION
- Reference text
- Inferred from curated media-role name pattern
- Curator note
- Provisional role from a curated name-pattern rule; review recommended.
Chemical properties
- Cas rn
- 104376-79-6
- Data source
- CultureBotHT compounds_to_cas.csv
- Retrieval date
- 2026-04-29T06:34:31.158938+00:00
- Molecular formula
- 2C18H16N8O7S3.7H2O.4Na
- Inchi
- InChI=1S/2C18H18N8O7S3.4Na.7H2O/c2*1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;;;;;;;;;;;/h2*5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32);;;;;7*1H2/q;;4*+1;;;;;;;/p-4/b2*24-8-;;;;;;;;;;;/t2*9-,15-;;;;;;;;;;;/m11.........../s1
- Smiles
- O.O.O.O.O.O.O.[H][C@]12SCC(CSc3nc(=O)c(=O)[n-]n3C)=C(C(=O)[O-])N1C(=O)[C@H]2NC(=O)/C(=NOC)c1csc(N)n1.[H][C@]12SCC(CSc3nc(=O)c(=O)[n-]n3C)=C(C(=O)[O-])N1C(=O)[C@H]2NC(=O)/C(=NOC)c1csc(N)n1.[Na+].[Na+].[Na+].[Na+]
Evidence (1)
DATABASE_MATCH
via CultureBotHT
Imported from CultureBotHT. CAS-RN→CHEBI mapping resolved via OAK CHEBI sqlite (cas xref). FEBA/Hans80 panels: Hans80Anti, Hans80metals.
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=104376-79-6; CHEBI resolved via OAK CHEBI sqlite (cas xref); Imported from CultureBotHT. CAS-RN→CHEBI mapping resolved via OAK CHEBI sqlite (cas xref). FEBA/Hans80 panels: Hans80Anti, Hans80metals. |
| 2026-05-01T07:35:32.693021+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (CHEBI primary) | |
| 2026-05-01T08:08:28.520949+00:00 | auto_classify_ingredient_type | AUTO_BACKFILL_CHEBI_CHEMISTRY | molecular_formula=2C18H16N8O7S3.7H2O.4Na; inchi=InChI=1S/2C18H18N8O7S3.4Na.7H2O/c2*1-25-18(22-12(2; smiles=O.O.O.O.O.O.O.[H][C@]12SCC(CSc3nc(=O)c(=O)[n-]n3C) | |
| 2026-05-02T03:12:13.231679+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula)) | |
| 2026-06-02T07:05:13.387365+00:00 | infer_roles_from_name_lists | ANNOTATED | Added media role: SELECTIVE_AGENT (confidence: 0.80) | |
| 2026-07-20T00:00:00+00:00 | migrate_media_roles_to_facets | ANNOTATED | Migrated legacy media_roles to role facets (#128): SELECTIVE_AGENT -> physicochemical_roles.SELECTIVE_AGENT | |
| 2026-08-24T00:00:00+00:00 | regrade_synonym_matches | REGRADED_TO_CAS_RN_LOOKUP | mapping_quality EXACT_MATCH -> CAS_RN_LOOKUP (#317). The record was created by an explicit CAS-to-ChEBI lookup and its current CAS RN 104376-79-6 uniquely resolves by ChEBI xref to CHEBI:3514 'Ceftriaxone disodium salt hemiheptahydrate'. 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. |