InChi of DNA (SABIO-Compound-ID: 1770) corresponds to a different molecule

[Andrew Tarzia]

Hey All,

I could be wrong, because I am not an expert on how InChi works, but the InChi for DNA (SABIO-Compound-ID: 1770) (given below) produces a different molecule when converting using RDKit.

InChI	InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)
SMILES	[*]C3CC(O)C(COP(O)(=O)OC2CC([*])OC2(COP(O)(=O)OC1CC([*])OC1(CO)))O3

Conversion of the InChi with RDKit produces this molecule: https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18094 ---- which has the Inchi:

InChI

InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)

The SMILES seems to be correct and all of the cross-database references are correctly assigned.

Thank you,

Andrew

[Ulrike Wittig]

Hi Andrew,

you are right that the InChI for DNA is wrong in the database. I deleted it and it's no longer visible in the user interface. For the web services it's still there but will be updated asap.

Sorry for any inconvenience and thanks for reporting it.

Best regards,

Ulrike