Molecular formula
C23H39N8O18P3

SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCCC(=O)NO)O

Fragrance
Odorless	79.68%
Savory	31.9%
Cooling	26.89%
Meaty	18.94%
Milky	17.96%
Alcoholic	17.34%
Cooked	17.12%
Bitter	14.27%
Clean	13.63%
Sweet	13.57%

 

Flavor
Odorless	63.82%
Bitter	53.2%
Bland	38.15%
Very mild	30.09%
Mild	29.76%
Sweet-like	24.7%
Yeast	21.7%
Nitrile	18.83%
Roasted peanuts	18.34%
Scallion	18.25%

 

Odor impact est.
Odorless

XLogP3-AA
-6.9

pKa est.
4.57 (weak acid)

Molecular weight
808.5 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
5541°C

Flash point

• 518.06 ˚C est.

• n-hydroxyamidocarboxymethyldethia coenzyme *a
• HAX
• Q27461035
• [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-[(3-{[4-(hydroxyamino)-4-oxobutyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)

In practical use, n-Hydroxyamidocarboxymethyldethia coenzyme *a is primarily employed as an intermediate and reagent in biochemical research and enzymology, especially for the synthesis of acyl-CoA derivatives and related thioester compounds; it is used as a substrate-analogue in enzyme assays to study the mechanisms and activity of CoA-related enzymes; it serves as an analytical standard or reference material in metabolomics and biochemical analysis; it supports pharmaceutical research and pathway studies in drug discovery; and it functions as a building block for the synthesis of complex organic molecules in laboratory settings.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	4.13
methanol	13.49
isopropanol	0.96
water	2.43
ethyl acetate	0.37
n-propanol	2.06
acetone	3.16
n-butanol	1.08
acetonitrile	1.08
DMF	28.91
toluene	0.03
isobutanol	0.61
1,4-dioxane	1.15
methyl acetate	1.08
THF	3.74
2-butanone	2.2
n-pentanol	0.55
sec-butanol	0.7
n-hexane	0.01
ethylene glycol	7.94
NMP	38.34
cyclohexane	0.01
DMSO	51.57
n-butyl acetate	0.38
n-octanol	0.23
chloroform	0.53
n-propyl acetate	0.36
acetic acid	14.02
dichloromethane	0.76
cyclohexanone	1.88
propylene glycol	8.02
isopropyl acetate	0.13
DMAc	21.0
2-ethoxyethanol	6.63
isopentanol	0.38
n-heptane	0.01
ethyl formate	3.24
1,2-dichloroethane	0.45
n-hexanol	0.29
2-methoxyethanol	24.0
isobutyl acetate	0.1
tetrachloromethane	0.08
n-pentyl acetate	0.43
transcutol	3.42
n-heptanol	0.36
ethylbenzene	0.01
MIBK	0.22
2-propoxyethanol	4.19
tert-butanol	0.3
MTBE	0.07
2-butoxyethanol	3.77
propionic acid	3.03
o-xylene	0.02
formic acid	66.2
diethyl ether	0.17
m-xylene	0.01
p-xylene	0.02
chlorobenzene	0.05
dimethyl carbonate	0.96
n-octane	0.01
formamide	50.89
cyclopentanone	5.73
2-pentanone	0.92
anisole	0.08
cyclopentyl methyl ether	0.22
gamma-butyrolactone	8.11
1-methoxy-2-propanol	5.37
pyridine	1.26
3-pentanone	0.53
furfural	12.16
n-dodecane	0.0
diethylene glycol	7.67
diisopropyl ether	0.01
tert-amyl alcohol	0.33
acetylacetone	1.03
n-hexadecane	0.0
acetophenone	0.28
methyl propionate	0.78
isopentyl acetate	0.19
trichloroethylene	0.92
n-nonanol	0.23
cyclohexanol	0.24
benzyl alcohol	0.33
2-ethylhexanol	0.1
isooctanol	0.16
dipropyl ether	0.12
1,2-dichlorobenzene	0.04
ethyl lactate	1.07
propylene carbonate	2.39
n-methylformamide	23.53
2-pentanol	0.21
n-pentane	0.01
1-propoxy-2-propanol	1.51
1-methoxy-2-propyl acetate	0.49
2-(2-methoxypropoxy) propanol	1.53
mesitylene	0.01
ε-caprolactone	1.96
p-cymene	0.01
epichlorohydrin	4.67
1,1,1-trichloroethane	0.1
2-aminoethanol	9.68
morpholine-4-carbaldehyde	14.89
sulfolane	18.52
2,2,4-trimethylpentane	0.0
2-methyltetrahydrofuran	0.73
n-hexyl acetate	0.35
isooctane	0.0
2-(2-butoxyethoxy)ethanol	2.79
sec-butyl acetate	0.11
tert-butyl acetate	0.1
decalin	0.0
glycerin	25.99
diglyme	4.39
acrylic acid	5.82
isopropyl myristate	0.07
n-butyric acid	2.16
acetyl acetate	0.21
di(2-ethylhexyl) phthalate	0.25
ethyl propionate	0.26
nitromethane	24.36
1,2-diethoxyethane	0.33
benzonitrile	0.28
trioctyl phosphate	0.2
1-bromopropane	0.14
gamma-valerolactone	20.04
n-decanol	0.14
triethyl phosphate	0.17
4-methyl-2-pentanol	0.06
propionitrile	0.63
vinylene carbonate	2.39
1,1,2-trichlorotrifluoroethane	12.08
DMS	0.28
cumene	0.01
2-octanol	0.15
2-hexanone	0.59
octyl acetate	0.19
limonene	0.02
1,2-dimethoxyethane	4.64
ethyl orthosilicate	0.13
tributyl phosphate	0.2
diacetone alcohol	0.85
N,N-dimethylaniline	0.07
acrylonitrile	1.61
aniline	0.16
1,3-propanediol	9.45
bromobenzene	0.03
dibromomethane	0.28
1,1,2,2-tetrachloroethane	0.73
2-methyl-cyclohexyl acetate	0.16
tetrabutyl urea	0.52
diisobutyl methanol	0.03
2-phenylethanol	0.26
styrene	0.02
dioctyl adipate	0.2
dimethyl sulfate	2.75
ethyl butyrate	0.28
methyl lactate	3.32
butyl lactate	1.18
diethyl carbonate	0.19
propanediol butyl ether	3.74
triethyl orthoformate	0.22
p-tert-butyltoluene	0.01
methyl 4-tert-butylbenzoate	0.39
morpholine	2.41
tert-butylamine	0.06
n-dodecanol	0.08
dimethoxymethane	3.92
ethylene carbonate	1.27
cyrene	4.29
2-ethoxyethyl acetate	0.87
2-ethylhexyl acetate	0.14
1,2,4-trichlorobenzene	0.09
4-methylpyridine	0.52
dibutyl ether	0.09
2,6-dimethyl-4-heptanol	0.03
DEF	1.61
dimethyl isosorbide	1.76
tetrachloroethylene	0.47
eugenol	0.96
triacetin	0.47
span 80	1.14
1,4-butanediol	2.84
1,1-dichloroethane	0.18
2-methyl-1-pentanol	0.26
methyl formate	16.44
2-methyl-1-butanol	0.51
n-decane	0.01
butyronitrile	0.55
3,7-dimethyl-1-octanol	0.08
1-chlorooctane	0.04
1-chlorotetradecane	0.01
n-nonane	0.01
undecane	0.0
tert-butylcyclohexane	0.0
cyclooctane	0.0
cyclopentanol	0.81
tetrahydropyran	0.41
tert-amyl methyl ether	0.09
2,5,8-trioxanonane	2.53
1-hexene	0.03
2-isopropoxyethanol	1.42
2,2,2-trifluoroethanol	8.06
methyl butyrate	0.65

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