oxalyl-CoA (CHEBI:15535)

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CHEBI:15535 - oxalyl-CoA

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ChEBI Name	oxalyl-CoA

ChEBI ID	CHEBI:15535

Definition	An ω-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of oxalic acid.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Joanne

Secondary ChEBI IDs	CHEBI:233756, CHEBI:49814, CHEBI:7817, CHEBI:14707, CHEBI:25738

Supplier Information	ZINC000003875374

Download	Molfile XML SDF

more structures >>

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M END): 20 ms

reading 89 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

89 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Formula

C23H36N7O19P3S

Net Charge

Average Mass

839.560

Monoisotopic Mass

839.09995

InChI

InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/t11-,14-,15-,16+,20-/m1/s1

InChIKey

QVXMZFTWJVBUHP-IBOSZNHHSA-N

SMILES

O=C(O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O

Metabolite of Species	Details
Escherichia coli (NCBI:txid562)	See: PubMed

Roles Classification
Chemical Role(s):	acyl donor Any donor that can transfer acyl groups between molecular entities. (via acyl-CoA )

Biological Role(s):	Escherichia coli metabolite Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	oxalyl-CoA (CHEBI:15535) has functional parent oxalic acid (CHEBI:16995) oxalyl-CoA (CHEBI:15535) has role Escherichia coli metabolite (CHEBI:76971) oxalyl-CoA (CHEBI:15535) is a ω-carboxyacyl-CoA (CHEBI:37555) oxalyl-CoA (CHEBI:15535) is conjugate acid of oxalyl-CoA(5−) (CHEBI:57388)

Incoming	oxalyl-CoA(5−) (CHEBI:57388) is conjugate base of oxalyl-CoA (CHEBI:15535)

IUPAC Name

3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(oxalylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)

Synonyms	Sources
Oxalyl-CoA	KEGG COMPOUND
OXALYL-COENZYME A	PDBeChem

Manual Xrefs	Databases
C00313	KEGG COMPOUND
FDB031077	FooDB
HMDB0304445	HMDB
LMFA07050357	LIPID MAPS
OXK	PDBeChem
View more database links

Registry Number	Type	Source
15648689	Reaxys Registry Number	Reaxys

Citations	Types	Sources
12834851	PubMed citation	Europe PMC
18162462	PubMed citation	Europe PMC
21683154	PubMed citation	SUBMITTER
35510715	PubMed citation	Europe PMC
36123371	PubMed citation	Europe PMC
37748563	PubMed citation	Europe PMC
5472155	PubMed citation	Europe PMC

Last Modified

28 March 2025

CHEBI:15535 - oxalyl-CoA

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