Date Severity Status Feedback
Apr 4 2022 10:47AM Normal New Hello, according to Scifinder, the CAS number provided here (815-82-7) is for a different substance (a copper salt). But our question ios actually about the SMILES. DL-tartaric acid (CAS 133-37-9) is supposed to be a 50:50 mixture of the R,R (CAS 87-69-4) and S,S (CAS 147-71-7) enantiomers. The SMILES provided here C(C(C(=O)O)O)(C(=O)O)O instead implies unknown stereochemistry (a combination of R,R, S,S, R,S in unknown proportion). Has the ChemSpider team considered using CXSMILES (ChemAxon, supported by python rdkit) to encode such types enhanced stereochemistry? Consistent CTAB to CXSMILES conversion is provided by rdkit.