S-Acetylcoenzym A

S-acetylcoenzyme A · Coenzyme A S-acetate · ZSLZBFCDCINBPY-ZSJPKINUSA-N · ACETYL COENZYME A TRILITHIUM SALT TRIHYDRATE · Diphosphoric 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

https://huagongshe.com/de/chemical/444493

Identifikatoren & physikalische Daten

CAS No.	72-89-9
Summenformel	C23H38N7O17P3S
Durchschnittliche Molmasse	809,6 g/mol
Monoisotopische Masse	809,12577365 g/mol
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
PubChem CID	444493
ChEMBL	CHEMBL1230809
ChEBI	CHEBI:15351
EC No.	200-790-9
DTXSID	DTXSID30992686
Lokaler Name	S-Acetylcoenzym A

Chemische & physikalische Eigenschaften

XLogP	-5,6
Polarare Oberfläche (TPSA)	389
H-Brücken-Donoren	9
H-Brücken-Akzeptoren	22
Frei drehbare Bindungen	20
Schwere Atome	51
Formalladung	0
Komplexität	1.380
Lipide	Fatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]
Physical Description	Solid
Collision Cross Section	244.7 Å² [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]249.8 Å² [M+H]+ [CCS Type: DTMethod: stepped-field]
Dichte	1.90±0.1 g/cm3(Predicted)
Lagerbedingungen	0°C
pKa (Säurekonstante)	1.16±0.50(Predicted)