S-(Hydrogen-3-hydroxy-3-methylglutaryl)coenzym A
HMG-CoA
Grundinformationen
- CAS
1553-55-5- Standard-SMILES
CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)CC(=O)O- InChIKey
CABVTRNMFUVUDM-VRHQGPGLSA-N- Summenformel
- C27H44N7O20P3S
- Durchschnittliche Molmasse
- 911,7 g/mol
- Monoisotopische Masse
- 911,15746899
Überblick
(3S)-3-hydroxy-3-methylglutaryl-CoA is a 3-hydroxy-3-methylglutaryl-CoA where the 3-hydroxy-3-methylglutaryl component has (S)-configuration. It has a role as a mouse metabolite and a human metabolite. It is a 3-hydroxy-3-methylglutaryl-CoA and a 3-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxy-3-methylglutaryl-CoA(5-).
Namen und Bezeichner
- Bevorzugter Name
- HMG-CoA
- IUPAC
- (3S)-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-hydroxy-3-methyl-5-oxopentanoic acid
- Lokaler Name
- S-(Hydrogen-3-hydroxy-3-methylglutaryl)coenzym A
- Englischer Name
- S-(hydrogen 3-hydroxy-3-methylglutaryl)coenzyme A
- Summenformel
- C27H44N7O20P3S
- Molmasse
- 911.66
Namen und Synonyme
HMG-CoA(S)-3-hydroxy-3-methylglutaryl-CoAhydroxymethylglutaryl-CoAHydroxymethylglutaroyl coenzyme A3-hydroxy-3-methylglutaryl-coenzyme A1553-55-5(3S)-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-hydroxy-3-methyl-5-oxopentanoic acidCHEBI:15467S-(Hydrogen 3-hydroxy-3-methylpentanedioate) coenzyme A(3S)-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-hydroxy-3-methyl-5-oxopentanoic acidRefChem:70416coenzyme A, 3-hydroxy-3-methylglutaryl-
Weitere Namen anzeigen
3-Hydroxy-3-methylglutaryl-CoAKetorolac Impurity 573-Hydroxy-3-methylglutaryl-CoA sodium salt
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -6,6
- Polarare Oberfläche (TPSA)
- 446 Ų
- H-Brücken-Donoren
- 11
- H-Brücken-Akzeptoren
- 25
- Frei drehbare Bindungen
- 24
- Schwere Atome
- 58
- Formalladung
- 0
- Komplexität
- 1.610
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]
Physical DescriptionSolid
Collision Cross Section
261.9 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
259.35 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physikochemische Eigenschaften
- Dichte
- 1.87 · 1.87±0.1 g/cm3(Predicted)
- pka
- 1.16 · 1.16±0.50(Predicted)
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsAdrenal Gland
Cellular LocationsCytoplasm
Metabolite Pathways2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency
Anwendungen
VerwendenHMG-CoA is an intermediate in the mevalonate pathway.
Zugehörige Reaktionen
17
Notizen zur Verbindung
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