S-(Hydrogen-3-hydroxy-3-methylglutaryl)coenzym A

3-hydroxy-3-methylglutaryl-coenzyme A · 3-Hydroxy-3-methylglutaryl-CoA · Ketorolac Impurity 57 · 3-Hydroxy-3-methylglutaryl-CoA sodium salt · S-(hydrogen 3-hydroxy-3-methylglutaryl)coenzyme A · Coenzyme A, S-(hydrogen 3-hydroxy-3-methylpentanedioate) · 5-[2-[3-[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]aminopropanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxo-pentanoic acid

https://huagongshe.com/de/chemical/445127

Molekülstruktur von S-(Hydrogen-3-hydroxy-3-methylglutaryl)coenzym A

Identifikatoren & physikalische Daten

CAS No.	1553-55-5
Summenformel	C27H44N7O20P3S
Durchschnittliche Molmasse	911,7 g/mol
Monoisotopische Masse	911,15746899 g/mol
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
PubChem CID	445127
ChEMBL	CHEMBL1794644
ChEBI	CHEBI:15467
EC No.	216-301-7
DTXSID	DTXSID40862689
Lokaler Name	S-(Hydrogen-3-hydroxy-3-methylglutaryl)coenzym A

Chemische & physikalische Eigenschaften

XLogP	-6,6
Polarare Oberfläche (TPSA)	446
H-Brücken-Donoren	11
H-Brücken-Akzeptoren	25
Frei drehbare Bindungen	24
Schwere Atome	58
Formalladung	0
Komplexität	1.610
Physical Description	Solid
Collision Cross Section	265.4 Å² [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]261.9 Å² [M-H]- [CCS Type: DT266.2 Å² [M+Na]+ [CCS Type: DT267.3 Å² [M+Na-2H]- [CCS Type: DT259.35 Å² [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]
Dichte	1.87±0.1 g/cm3(Predicted)
pKa (Säurekonstante)	1.16±0.50(Predicted)

Anwendungen & Verwendung

Verwenden

HMG-CoA is an intermediate in the mevalonate pathway.