fix: correct cis-vaccenic acid cross-references to the cis compound - #1034
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… compound (#766) MAM01585 is cis-vaccenic acid ((11Z)-octadecenoic acid), but three of its cross-references pointed to the trans compound, vaccenic acid ((11E)): - metKEGGID: C08367 (vaccenic acid) -> C21944 (cis-vaccenic acid) - metMetaNetXID: MNXM92713 (trans-vaccenic acid) -> MNXM1372019 (cis) - metHMDBID: HMDB0003231 (Vaccenic acid) -> HMDB0240219 (cis-Vaccenic acid) The ChEBI (CHEBI:50464), PubChem (5282761) and LipidMaps (LMFA01030076) references were already correct. Metabolic Atlas renders the structure from a SMILES mapped via these cross-references, so the trans MetaNetX ID is why the trans structure was displayed for cis-vaccenic acid (#766). Applied to all four compartments (c, e, l, r).
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No structural model change |
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Main improvements in this PR:
As reported in #766, the structure shown for cis-vaccenic acid (MAM01585) is the trans compound (vaccenic acid). The cause is in the model: three of MAM01585's cross-references point to the trans compound, and Metabolic Atlas renders the structure from a SMILES mapped through these IDs.
metKEGGID: C08367 -> C21944metMetaNetXID: MNXM92713 -> MNXM1372019metHMDBID: HMDB0003231 -> HMDB0240219The ChEBI (CHEBI:50464), PubChem (5282761) and LipidMaps (LMFA01030076) references were already correct. The second metabolite in the report, cis-vaccenoyl-CoA (MAM01586), has correct cross-references (a monounsaturated cis-vaccenoyl-CoA); its incorrect display is a Metabolic Atlas rendering issue and is not addressed here.
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