CHEBI:27969 - mesaconyl-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name mesaconyl-CoA
ChEBI ID CHEBI:27969
Definition An ω-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of mesaconic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:6774, CHEBI:25201
Supplier Information
Download Molfile XML SDF
Formula C26H40N7O19P3S
Net Charge 0
Average Mass 879.61886
Monoisotopic Mass 879.13125
InChI InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1
InChIKey LVBVWNJPMXCQJE-CBBDEUQJSA-N
SMILES C\C(=C/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]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing mesaconyl-CoA (CHEBI:27969) has functional parent mesaconic acid (CHEBI:16600)
mesaconyl-CoA (CHEBI:27969) has role human metabolite (CHEBI:77746)
mesaconyl-CoA (CHEBI:27969) is a ω-carboxyacyl-CoA (CHEBI:37555)
mesaconyl-CoA (CHEBI:27969) is conjugate acid of mesaconyl-CoA(5−) (CHEBI:75635)
Incoming mesaconyl-CoA(5−) (CHEBI:75635) is conjugate base of mesaconyl-CoA (CHEBI:27969)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-3-carboxy-2-methylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms Sources
2-methylfumaroyl-CoA ChEBI
2-methylfumaroyl-coenzyme A ChEBI
Mesaconyl-C1-CoA KEGG COMPOUND
Mesaconyl-CoA KEGG COMPOUND
mesaconyl-coenzyme A ChEBI
Manual Xrefs Databases
C06028 KEGG COMPOUND
CPD-9408 MetaCyc
View more database links
Citations Waiting for Citations Types Sources
18065535 PubMed citation Europe PMC
19334594 PubMed citation Europe PMC
405381 PubMed citation Europe PMC
Last Modified
04 August 2014