Wrong INCHI key in JSON version of E. coli core

SBRG / bigg_models_data

The flat files for the BiGG Models website

http://bigg.ucsd.edu

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Wrong INCHI key in JSON version of E. coli core #7

Closed draeger closed 4 years ago

draeger commented 4 years ago

The model http://bigg.ucsd.edu/models/e_coli_core has the following wrong INCHI key for D-Glycerate 2-phosphate: GXIURPTVHJPJLF-UWTATZPHSA-K but the last letter should be an N (not K): GXIURPTVHJPJLF-UWTATZPHSA-N

zakandrewking commented 4 years ago

We bring in the InChIs straight from MetaNetX: https://www.metanetx.org/chem_info/MNXM275

I believe their approach is to calculate the most-common form of the metabolite at pH 7 (ChEBI lists it as such https://www.ebi.ac.uk/chebi/searchId.do?chebiId=58289), which will not always match the formula in a given model. So this is an expected deviation.