ChemicalProperties

Name
ChemicalProperties
Description
Chemical structure and properties for CHEBI-mapped ingredients
From schema
https://w3id.org/mediaingredientmech
Attributes
Cas rn
Name
cas_rn
Description
Chemical Abstracts Service Registry Number (CAS-RN) in format XXX-XX-X or XXXX-XX-X. Primary chemical identifier used in regulatory and commercial contexts. Retrieved from CultureBotHT/MicroMediaParam mappings or external databases.
From schema
https://w3id.org/mediaingredientmech
Pattern
^\d{2,7}-\d{2}-\d$
Molecular formula
Name
molecular_formula
Description
Molecular formula (e.g., H2O, C6H12O6)
From schema
https://w3id.org/mediaingredientmech
Smiles
Name
smiles
Description
Simplified Molecular Input Line Entry System notation
From schema
https://w3id.org/mediaingredientmech
Inchi
Name
inchi
Description
IUPAC International Chemical Identifier
From schema
https://w3id.org/mediaingredientmech
Molecular weight
Name
molecular_weight
Description
Molecular weight in g/mol
From schema
https://w3id.org/mediaingredientmech
Range
float
Pubchem cid
Name
pubchem_cid
Description
PubChem Compound Identifier (CID), stored as a positive integer. Populated by the PubChem enrichment path in `scripts/enrich_chemical_properties.py` when chemical properties are sourced from PubChem rather than ChEBI.
From schema
https://w3id.org/mediaingredientmech
Range
integer
Minimum value
1
Data source
Name
data_source
Description
Source of chemical properties (e.g., ChEBI, PubChem, CultureBotHT/MicroMediaParam)
From schema
https://w3id.org/mediaingredientmech
Retrieval date
Name
retrieval_date
Description
When these properties were retrieved
From schema
https://w3id.org/mediaingredientmech
Range
datetime