trans-3-methylglutaconyl-CoA
Grundinformationen
- CAS
6247-73-0- Standard-SMILES
C/C(=C\C(=O)O)CC(=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- InChIKey
ZMMFWDHIXCPOHZ-XRYKKJIBSA-N- Summenformel
- C27H42N7O19P3S
- Durchschnittliche Molmasse
- 893,6 g/mol
- Monoisotopische Masse
- 893,1469043
Überblick
Trans-3-methylglutaconyl-CoA is the S-(trans-3-methylglutaconyl) derivative of coenzyme A. It has a role as a mouse metabolite. It is functionally related to a coenzyme A and an (E)-3-methylglutaconic acid. It is a conjugate acid of a trans-3-methylglutaconyl-CoA(5-).
Namen und Bezeichner
- Bevorzugter Name
- trans-3-methylglutaconyl-CoA
- IUPAC
- (E)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-5-oxopent-2-enoic acid
- Englischer Name
- 5-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-5-oxopent-3-enoic acid
- Summenformel
- C27H42N7O19P3S
- Molmasse
- 893.64
Namen und Synonyme
trans-3-methylglutaconyl-CoA(E)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-5-oxopent-2-enoic acid3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-4-carboxy-3-methylbut-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}3-Methylglutaconyl-Coenzyme ACHEBI:15488trans-3-methylglutaconyl-Coenzyme ACHEBI:15488; (Acyl-CoA); [M+H]+;Q270894723-Methylglutaconyl-CoA3-Methyl Glutaconyl CoA (mixture of regioisomers)Coenzyme A, S-(5-hydrogen 3-methyl-2-pentenedioate)5-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-5-oxopent-3-enoic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -5,1
- Polarare Oberfläche (TPSA)
- 426 Ų
- H-Brücken-Donoren
- 10
- H-Brücken-Akzeptoren
- 24
- Frei drehbare Bindungen
- 23
- Schwere Atome
- 57
- Formalladung
- 0
- Komplexität
- 1.620
Experimentelle und physikochemische Eigenschaften
Physical DescriptionSolid
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Metabolite Pathways2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency
Anwendungen
Verwenden3-Methylglutaconyl CoA is an intermediate produced by dehydration of 3-Hydroxy-3-methylglutaconyl CoA during the production of Isovaleryl CoA metabolite by myxobacteria.
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