CHEBI:15528 - itaconyl-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name itaconyl-CoA
ChEBI ID CHEBI:15528
Definition The S-itaconyl derivative of coenzyme A.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:14485, CHEBI:6075, CHEBI:24934
Supplier Information ZINC000008551196
Download Molfile XML SDF
Formula C26H40N7O19P3S
Net Charge 0
Average Mass 879.61886
Monoisotopic Mass 879.13125
InChI InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1
InChIKey NFVGYLGSSJPRKW-CITAKDKDSA-N
SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 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): mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing itaconyl-CoA (CHEBI:15528) has functional parent coenzyme A (CHEBI:15346)
itaconyl-CoA (CHEBI:15528) has role mouse metabolite (CHEBI:75771)
itaconyl-CoA (CHEBI:15528) is a 3-enoyl-CoA (CHEBI:20012)
itaconyl-CoA (CHEBI:15528) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
itaconyl-CoA (CHEBI:15528) is conjugate acid of itaconyl-CoA(5−) (CHEBI:57381)
Incoming itaconyl-CoA(5−) (CHEBI:57381) is conjugate base of itaconyl-CoA (CHEBI:15528)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonym Source
Itaconyl-CoA KEGG COMPOUND
Manual Xref Database
C00531 KEGG COMPOUND
View more database links
Last Modified
05 February 2018