Ontology mapping
- Primary identifier
-
cas:53956-04-0 - Ontology term
-
CHEBI:15939— glycyrrhizinic acid - Ontology label
- glycyrrhizinic acid
Rejected enrichment labels (1)
Provenance-only candidates: these are not synonyms and do not resolve to this record.
| Rejected label | Disposition | Source | Occurrences |
|---|---|---|---|
| 30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid | REJECTED_LABEL | chebi_synonym_review |
Chemical properties
- Cas rn
- 53956-04-0
- Data source
- PubChem CID 62074
- Retrieval date
- 2026-09-12T00:00:00+00:00
- Pubchem cid
- 62074
- Molecular formula
- C42H65NO16
- Inchi
- InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1
- Smiles
- C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.N
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SUPERSEDED (#455): the CAS-selected ChEBI term denotes a different salt/counterion form.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 an ammonium salt, while the ChEBI xref selected glycyrrhizinic acid without ammonium. PubChem CID 62074 verifies CAS 53956-04-0 for ammonium glycyrrhizate, and no exact local ChEBI term denotes this salt. Per MAPPING_SEMANTICS.md Section 3, the record now uses cas:53956-04-0 as the exact registry identity plus a narrowMatch to CHEBI:15939.
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=1405-86-3; CHEBI resolved via OAK CHEBI sqlite (cas xref); Imported from CultureBotHT. CAS-RN→CHEBI mapping resolved via OAK CHEBI sqlite (cas xref). |
| 2026-05-01T07:35:33.861501+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (CHEBI primary) | |
| 2026-05-01T08:08:29.828951+00:00 | auto_classify_ingredient_type | AUTO_BACKFILL_CHEBI_CHEMISTRY | molecular_formula=C42H62O16; inchi=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)1; smiles=[H][C@]12C(=O)C=C3[C@]4([H])C[C@@](C)(C(=O)O)CC[C@ | |
| 2026-05-02T03:12:14.809624+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:15939 -> cas:53956-04-0; CAS-RN 1405-86-3 -> 53956-04-0; ontology mapping set to NARROW_MATCH CHEBI:15939 ('glycyrrhizinic acid'). Replaced target-derived chemistry with PubChem CID 62074 and marked 1 inherited ChEBI synonym(s) as REJECTED_LABEL (#455). |