Can't find 4-oxopentanoyl-CoA

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Jackson Bland

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Nov 20, 2024, 10:57:23 AM11/20/24

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For some reason no matter what identifier is used I can't get the api to recognize 4-oxopentanoyl-CoA. I have tried adding the compound which also hasn't worked as it won't print any of the values after I add it. I've tried updating the api, reloading the cache, updating the local cache, and many other fixes. Any recommendations?

Identifiers;

metacyc.compound:CPD-20681
metacycM:CPD-20681
seed.compound:cpd33294
seedM:cpd33294

bigg.metabolite: 4oxptcoa

My code looks like this;

from equilibrator_api import ComponentContribution, Q_
cc = ComponentContribution()

LA_LACoA_reaction = cc.parse_reaction_formula(
"chebi:CHEBI:45630 + chebi:CHEBI:30616 + chebi:CHEBI:15346 = chebi:CHEBI:16761 + chebi:CHEBI:24838 + chebi:CHEBI:15377 + bigg.metabolite:4oxptcoa"
)

SMILES: CC(=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

InChI: InChI=1S/C26H42N7O18P3S/c1-14(34)4-5-17(36)55-9-8-28-16(35)6-7-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t15-,19-,20-,21+,25-/m1/s1