Inchikeys barely populated in main .xslx sheet #1074

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1. edkerk commented on Aug 18, 2026

   

   edkerk

   on Aug 18, 2026

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   Note that InChi annotations are curated in the upcoming 2.0.1 release #1061, hopefully released this or next week.
2. edkerk commented on Sep 24, 2026

   

   edkerk

   on Sep 24, 2026

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   Now fixed in #1084, Excel file will be generated with next release (9.1.0), expected within a few weeks.
3. edkerk

   added

   fixed in developMerged into develop, will be in the next releaseMerged into develop, will be in the next release

   on Sep 24, 2026
4. edkerk commented on Sep 27, 2026

   

   edkerk

   on Sep 27, 2026

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   Follow-up to #1084, which exports each metabolite's InChI from the structures in metabolites.tsv. Checking those structures showed that for some metabolites the exported InChI (and the ids mapped from it) belongs to a different compound. These are corrected in three open PRs:

   #1105 (corrections to #1084)

   Metabolite	Problem	Change
   MAM02676 palmitoleoylcarnitine	structure was a C-acyl ketone isomer, not an O-acyl carnitine	O-(9Z)-hexadecenoyl-L-carnitine structure; PubChem 129849228 -> 156908005; MNXM8716 (3-hydroxy-octadecenoylcarnitine) removed
   MAM02890 selenohomocysteine	structure and ids were Se-methylselenocysteine	L-selenohomocysteine structure; CHEBI:9068 -> CHEBI:9096; PubChem 440763 -> 49787004
   MAM03558 synaptamide	R-group SMILES (*C(=O)NCCO) for a concrete compound, so no InChI	(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-ethanolamide structure; its InChIKey matches PubChem 5283451 (Synaptamide)
   11 re-protonated SMILES: CoA (MAM01597), 5,10-methenyl-THF (MAM01044), 5-methyl-THF (MAM01115), glutathione episulfonium (MAM01978), apelin-13 (MAM01348), neurotensin 1-10 (MAM02571), 3-hydroxykynurenamine (MAM00786), four LTE4-metabolite CoA esters (MAM00015, MAM00027, MAM00401, MAM00584)	protons placed on non-basic sites (adenine N1, amide N, aryl amine) while basic amines stayed neutral	protons moved to chemically sensible sites at the same formula and charge (e.g. CoA as CHEBI:57287, 5,10-methenyl-THF as CHEBI:57455); the exported InChI does not change

   #1104 (metabolite curation, #1085): Leu-Gly MAM03714 (structure was Gly-Gly; now L-Leu-Gly, PubChem 97364, CHEBI:74534, ModelSEED cpd32743), ubiquinol/ubiquinone MAM03102/MAM03103 (structures were Q2; now Q10), D-galactosamine MAM03585 (structure was galactosamine 6-phosphate; now PubChem 24154, CHEBI:60312, KEGG C02262), and structures for some metabolites that had none (e.g. MAM20083).

   #1107 (pre-existing identity errors): 221 peptides had D or undefined residues; they get all-L structures and the all-L PubChem/MetaNetX ids (e.g. MAM04071 Val-Val -> PubChem 107475, MAM03717 Leu-Pro -> 80817). Several lipids get the structure their name describes (details in #1115).

   After these PRs, the InChIs in the next release's Excel file come from the corrected structures.
5. edkerk

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   wipA pull request for this issue is openA pull request for this issue is open

   and removed

   wipA pull request for this issue is openA pull request for this issue is open

   on Sep 27, 2026
6. edkerk

   added this to the 2.1.0 milestone on Sep 28, 2026
7. edkerk commented on Oct 5, 2026

   

   edkerk

   on Oct 5, 2026

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   Fixed in Human 2.1.0.
8. edkerk

   closed this as completedon Oct 5, 2026
9. edkerk

   removed

   fixed in developMerged into develop, will be in the next releaseMerged into develop, will be in the next release

   on Oct 14, 2026