S-Acetylcoenzym A

acetyl CoA

HCID 444493CAS 72-89-9
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Grundinformationen

Standard-SMILES
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
ZSLZBFCDCINBPY-ZSJPKINUSA-N
Summenformel
C23H38N7O17P3S
Durchschnittliche Molmasse
809,6 g/mol
Monoisotopische Masse
809,12577365

Überblick

Acetyl-CoA is an acyl-CoA having acetyl as its S-acetyl component. It has a role as a coenzyme, an effector, an acyl donor and a fundamental metabolite. It is functionally related to a coenzyme A and an acetic acid. It is a conjugate acid of an acetyl-CoA(4-).

Namen und Bezeichner

Bevorzugter Name
acetyl CoA
IUPAC
S-[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]ethyl] ethanethioate
Lokaler Name
S-Acetylcoenzym A
Englischer Name
ACETYL COENZYME A TRILITHIUM SALT TRIHYDRATE
Summenformel
C23H38N7O17P3S
Molmasse
809.57

Namen und Synonyme

ACETYL COENZYME Aacetyl-CoAAcetyl CoA72-89-9S-Acetyl coenzyme ACoenzyme A, S-acetateS-acetyl-CoAS-acetyl-coenzyme A76Q83YLO3OCHEBI:15351DTXSID30992686S-[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]ethyl] ethanethioate
Weitere Namen anzeigen
S-acetylcoenzyme ACoenzyme A S-acetateZSLZBFCDCINBPY-ZSJPKINUSA-NACETYL COENZYME A TRILITHIUM SALT TRIHYDRATEDiphosphoric acid, mono[2-[1-(6-amino-9H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] ester, disodium salt, [R-(R*,R*)]- (9CI)Adenosine 3'-phosphoric acid 5'-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(acetylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester[2-[[[[3-[2-(2-acetylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxy-oxolan-3-yl]oxyphosphonic acid
CoA, Acetyl3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)Coenzyme A, Acetyl3'-phosphoadenosine 5'-(3-((3R)-4-((3-((2-(acetylsulfanyl)ethyl)amino)-3-oxopropyl)amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate)S-(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)ethyl) ethanethioateRefChem:388765DTXCID401768019(((2R,3S,4R,5R)-2-(((((((3R)-3-((2-((2-(acetylsulfanyl)ethyl)carbamoyl)ethyl)carbamoyl)-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl)oxy)phosphonic acid

Datenbank-Bezeichner

CAS
72-89-9
PubChem CID
444493
DTXSID
DTXSID30992686
ChEMBL
CHEMBL1230809
ChEBI
CHEBI:15351
UNII
76Q83YLO3O
EC Number
200-790-9
Nikkaji
J1.124.268E

Eigenschaften

Berechnete Struktureigenschaften

XLogP
-5,6
Polarare Oberfläche (TPSA)
389 Ų
H-Brücken-Donoren
9
H-Brücken-Akzeptoren
22
Frei drehbare Bindungen
20
Schwere Atome
51

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]
Physical DescriptionSolid
Collision Cross Section · 2 Einträge

244.7 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

249.8 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]

Physikochemische Eigenschaften

Dichte
1.9 · 1.90±0.1 g/cm3(Predicted)
storage temp.
0 °C · 0°C
pka
1.16 · 1.16±0.50(Predicted)

Chemie und Industrie

Pharmakologische Informationen

Tissue LocationsAdipose Tissue
Cellular LocationsCytoplasm
Metabolite Pathways2-aminoadipic 2-oxoadipic aciduria

Vor- und nachgelagerte Produkte

Anbieter22 Anbieter

湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
湖北魏氏化学试剂股份有限公司027-59102966 18717199209 · [email protected]
上海梅凯科技有限公司021-68689288 15300790979 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: An acyl-CoA having acetyl as its S-acetyl component.

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