Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:45:25 UTC
Update Date2024-04-30 20:39:52 UTC
Metabolite IDMMDBc0049879
Metabolite Identification
Common NameGlutaconoyl-CoA
DescriptionGlutaconyl-CoA (CAS: 6712-05-6), also known as 4-carboxybut-2-enoyl-CoA, belongs to the class of organic compounds known as 2-enoyl CoAs. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain. Thus, glutaconyl-CoA is considered to be a fatty ester lipid molecule. Glutaconyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Glutaconyl-CoA is a substrate for glutaryl-CoA dehydrogenase.
Structure
Synonyms
ValueSource
4-Carboxybut-2-enoyl-CoAChEBI
Glutaconyl-1-CoAChEBI
Glutaconyl-CoAKegg
(e)-Glutaconyl-CoAKegg
(2E)-4-Carboxybut-2-enoyl-CoAKegg
Glutaconyl-coenzyme AMeSH
Glutaconyl CoAHMDB
Glutaconyl coenzyme AHMDB
trans-Glutaconyl CoAHMDB
trans-Glutaconyl coenzyme AHMDB
trans-Glutaconyl-CoAHMDB
trans-Glutaconyl-coenzyme AHMDB
Molecular FormulaC26H40N7O19P3S
Average Mass879.62
Monoisotopic Mass879.131254264
IUPAC Name(3E)-5-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-5-oxopent-3-enoic acid
Traditional Nameglutaconyl-1-coa
CAS Registry NumberNot Available
SMILES
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC(O)=O
InChI Identifier
InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/m1/s1
InChI KeyURTLOTISFJPPOU-DEGQQWIJSA-N