Ontology mapping
- Primary identifier
-
kgmicrobe.compound:2-keto-d-gluconic_acid_hemicalcium_salt_monohydrate - Ontology term
-
CHEBI:27469— 2-dehydro-D-gluconic acid - Ontology label
- 2-dehydro-D-gluconic acid
Nutritional roles
- Role
- CARBON_SOURCE
- 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.
- Role
- ENERGY_SOURCE
- Confidence
- 0.7
- Evidence
- Reference type
- COMPUTATIONAL_PREDICTION
- Reference text
- Canonical energy substrate (catabolised for energy)
- Curator note
- Provisional ENERGY_SOURCE added alongside CARBON_SOURCE; review recommended.
Chemical properties
- Molecular formula
- C12H18CaO14.2H2O
- Data source
- https://www.mpbio.com/media/document/infor/S/1/1/1/0/100365-S1110.PDF
- Retrieval date
- 2026-09-21T21:33:25.379198+00:00
Evidence (1)
MANUAL_CURATION
via https://www.mpbio.com/media/document/infor/S/1/1/1/0/100365-S1110.PDF ; https://www.caymanchem.com/product/35622/2-keto-d-gluconic-acid-calcium-salt
Refine the prior blocker: MP Biomedicals explicitly uses CAS 3470-37-9 for the monohydrate, while the same CAS is used for unhydrated calcium salt. Use a distinct local hydrate identity and preserve the supplier CAS as procurement metadata rather than exact global identity. Withdraw anhydrous CID/SMILES/InChI. Formula follows the certificate hemicalcium unit plus one water, doubled to whole calcium stoichiometry. Existing close match to free acid retained as reviewed in #342, not promoted to subsumption.
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:3470-37-9 as primary identifier; no CHEBI entry exists for this compound. |
| 2026-05-01T07:35:31.738421+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (cas: primary (defined chemical)) | |
| 2026-05-02T02:51:12.354832+00:00 | auto_classify_ingredient_type | AUTO_BACKFILL_PUBCHEM_CHEMISTRY | molecular_formula=C12H18CaO14; smiles=C(C(C(C(C(=O)C(=O)[O-])O)O)O)O.C(C(C(C(C(=O)C(=O)[; inchi=InChI=1S/2C6H10O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12 | |
| 2026-05-02T03:12:11.862140+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula)) | |
| 2026-06-03T03:22:14.577991+00:00 | infer_roles_from_name_lists | ANNOTATED | Added media role: CARBON_SOURCE (confidence: 0.80) | |
| 2026-06-04T05:38:59.200328+00:00 | infer_energy_source | ANNOTATED | Added media role: ENERGY_SOURCE (confidence: 0.70) | |
| 2026-07-20T00:00:00+00:00 | migrate_media_roles_to_facets | ANNOTATED | Migrated legacy media_roles to role facets (#128): CARBON_SOURCE -> nutritional_roles.CARBON_SOURCE; ENERGY_SOURCE -> nutritional_roles.ENERGY_SOURCE | |
| 2026-08-05T18:02:35.008352+00:00 | anchor_cas_hydrate_records LLM | CORRECTED | Added Section 3 anchor rows: narrowMatch CHEBI:27469 '2-dehydro-D-gluconic acid' and registry kgmicrobe.compound:2-keto-d-gluconic_acid_hemicalcium_salt_monohydrate. identifier cas:3470-37-9 unchanged; mapping_quality FALLBACK_REGISTRY -> NARROW_MATCH. hemicalcium salt monohydrate of 2-dehydro-D-gluconic acid | |
| 2026-08-13T00:00:00+00:00 | regrade_hydrate_to_close_match | REGRADED_HYDRATE_TO_CLOSE_MATCH | mapping_quality NARROW_MATCH -> CLOSE_MATCH (#342); a hydrate is not subsumed by its anhydrous form, and ChEBI does not model it as such. | |
| 2026-09-21T21:33:25.379198+00:00 | mim_semantic_review_20260921 LLM | CORRECTED | MAPPED | Refine the prior blocker: MP Biomedicals explicitly uses CAS 3470-37-9 for the monohydrate, while the same CAS is used for unhydrated calcium salt. Use a distinct local hydrate identity and preserve the supplier CAS as procurement metadata rather than exact global identity. Withdraw anhydrous CID/SMILES/InChI. Formula follows the certificate hemicalcium unit plus one water, doubled to whole calcium stoichiometry. Existing close match to free acid retained as reviewed in #342, not promoted to subsumption. Evidence: https://www.mpbio.com/media/document/infor/S/1/1/1/0/100365-S1110.PDF ; https://www.caymanchem.com/product/35622/2-keto-d-gluconic-acid-calcium-salt |