ACCOA – Acetyl-CoA

Name
WID ACCOA View in model
Name Acetyl-CoA View in model
Traditional name {3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropyl} ({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
IUPAC name {3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropyl} ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
Cross references ChEBI: 15351, PubChem: 2093, CAS: 72-89-9, BiGG: accoa, BioCyc: ACETYL-COA, ... 4 more
 
Classification
Type vitamin_CoA_derivative View in model
 
Structure
Empirical formula (pH 7.5) H34C23N7O17P3S1
SMILES (pH 7.5) CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N
Charge (pH 7.5) -4
Is hydrophobic False View in model
Molecular weight (Da) 805.54 View in model
van der Waals volume 
(pH 7.5; Å3 molecule‑1)
620.62
ΔfG'o (pH 7.5, 25C, I = 0; kJ mol‑1) -1749.90
pI 2.12
logP -7.15
logD (pH 7.5) -11.97
 
Concentrations
Biomass composition (SP4 media, 
5% CO2, 37C; mmol gDCW‑1)
  • 0.00150764 [c]

View in model
 
Function
Reaction participant View in model
 
Metadata
Created 2012-10-01 15:06:49
Last updated 2012-10-01 15:11:52