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CHEBI:81456 - ethylmalonyl-CoA

Default Structure
ChEBI IDCHEBI:81456
ChEBI Nameethylmalonyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of ethylmalonic acid.
Last Modified20 May 2026
DownloadsMolfile
FormulaC26H42N7O19P3S
Net Charge0
Average Mass881.641
Monoisotopic Mass881.14690
SMILESCCC(C(=O)O)C(=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
InChIInChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13?,14-,17-,18-,19+,23-/m1/s1
InChIKeyVUGZQVCBBBEZQE-MIZDRFBCSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
ethylmalonyl-CoA (CHEBI:81456) has functional parent ethylmalonic acid (CHEBI:741548)
ethylmalonyl-CoA (CHEBI:81456) is a ω-carboxyacyl-CoA (CHEBI:37555)
Incoming Relation(s)
(S)-ethylmalonyl-CoA (CHEBI:60907) is a ethylmalonyl-CoA (CHEBI:81456)
IUPAC Name 
(9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-20-ethyl-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide
Synonyms  Source
2-ethylmalonyl-CoAChEBI
2-ethylmalonyl coenzyme AChEBI
ethylmalonyl coenzyme AChEBI