Debugging the bug/EcoCyc
From FreeBio
The columns from the Image:EcoCyc-compounds.xls Text file are displayed below:
Contents |
[edit]
Compounds
[edit]
frame id
The unique identifier for the compound
[edit]
common name
Did not include synonyms, but I could if requested.
[edit]
Chemical formula
Should be in the canonical order: C if any, followed by H if any, followed by an alphabetical list of atoms.
[edit]
Smiles
These SMILES were computed from the atomic structure. I don't know if these are canonical SMILES
[edit]
Kegg id
An Xref to the Ligand database
[edit]
Cas id
Despite assurances from the CAS website that every compound has a unique CAS id, (functional property), many compounds, especially amino acids, are listed has having several CAS id's.
