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Cas Database

Name	Coenzyme A,S-hexadecanoate	EINECS	217-177-7
CAS No.	1763-10-6	Density	1.54 g/cm³
PSA	421.19000	LogP	5.94720
Solubility	N/A	Melting Point	N/A
Formula	C₃₇H₆₆N₇O₁₇P₃S	Boiling Point	N/A
Molecular Weight	1005.96	Flash Point	N/A
Transport Information	N/A	Appearance	Solid
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Coenzyme A,S-palmitate (7CI,8CI);Coenzyme A, palmitate (6CI);Hexadecanoyl-CoA;Hexadecanoyl-coenzymeA;Palmitoyl CoA;Palmitoyl coenzyme A;Palmityl coenzyme A;Palmityl-CoA;S-Palmityl coenzyme A;S-Palmityl-CoA;	Article Data	10

Coenzyme A,S-hexadecanoate Synthetic route

: 85-61-0
coenzyme A

: 112-67-4
n-hexadecanoyl chloride

: 1763-10-6
S-palmitoyl-coenzyme A

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran; water for 1.5h; pH=7 - 8;	45%

: 623-65-4
palmitic anhydride

: 85-61-0
coenzyme A

: 1763-10-6
S-palmitoyl-coenzyme A

Conditions

Conditions	Yield

: 85-61-0
coenzyme A

palmitate: palmitate

: 1763-10-6
S-palmitoyl-coenzyme A

Conditions

Conditions	Yield
With acyl-coa-synthetase; ATP

: 85-61-0
coenzyme A

potassium thio palmitate: potassium thio palmitate

: 1763-10-6
S-palmitoyl-coenzyme A

Conditions

Conditions	Yield

: 57-10-3
1-hexadecylcarboxylic acid

: 85-61-0
coenzyme A

: 1763-10-6
S-palmitoyl-coenzyme A

Conditions

Conditions	Yield
With adenylate kinase; pyruvate kinase; phosphoenolpyruvic acid; recombinant Luciola lateralis luciferase; ATP; NADH; magnesium chloride; lactate dehydrogenase at 27℃; pH=7; aq. potassium phosphate buffer; Enzymatic reaction;
With recombinant luciferase from Hotaria parvura, firefly; ATP aq. buffer; Enzymatic reaction;

: C21H33N7O16P3S(3-)*3Na(1+)

: 57-10-3
1-hexadecylcarboxylic acid

: 1763-10-6
S-palmitoyl-coenzyme A

Conditions

Conditions	Yield
With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; potassium carbonate In tetrahydrofuran; water at 20℃;

: 628-97-7
hexadecanoic acid ethyl ester

: 1763-10-6
S-palmitoyl-coenzyme A

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: trimethylaluminum / dichloromethane / 1.5 h / 20 °C / Cooling with ice 1.2: 20 °C 2.1: L-serin; serine C-palmitoyl transferase / acetonitrile; aq. phosphate buffer / 24 h / 37 °C / pH 8 / Enzymatic reaction View Scheme

: 75839-74-6
phenyl thiopalmitate

CoA sodium salt: CoA sodium salt

: 1763-10-6
S-palmitoyl-coenzyme A

Conditions

Conditions	Yield
With L-serin; serine C-palmitoyl transferase In aq. phosphate buffer; acetonitrile at 37℃; for 24h; pH=8; Enzymatic reaction;

: 541-15-1
L-carnitine

: 1763-10-6
S-palmitoyl-coenzyme A

: 1935-18-8, 2364-66-1, 3766-08-3, 2364-67-2
L-Palmitoylcarnitine

Conditions

Conditions	Yield
With benzenesulfonamide; carnitine palmitoyltransferase 1; N-2-hydroxyethylpiperazine-N'-2-ethanesulfonic acid In water at 37℃; pH=7.0; Enzyme kinetics; Further Variations:; Reagents; Acylation;

: 1763-10-6
S-palmitoyl-coenzyme A

: palmitoyl-3'-dephospho-CoA

Conditions

Conditions	Yield
With nuclease P1

Coenzyme A,S-hexadecanoate Specification

The Coenzyme A,S-hexadecanoate, with the CAS registry number 1763-10-6, is also known as S-Palmitoylcoenzyme A. Its EINECS registry number is 217-177-7. This chemical's molecular formula is C₃₇H₆₆N₇O₁₇P₃S and molecular weight is 1044.03. Its IUPAC name is called S-[2-[3-[[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] hexadecanethioate.

Physical properties of Coenzyme A,S-hexadecanoate: (1)ACD/LogP: 3.54; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -2.03; (4)ACD/LogD (pH 7.4): -2.82; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 24; (10)#H bond donors: 10; (11)#Freely Rotating Bonds: 36; (12)Index of Refraction: 1.633; (13)Molar Refractivity: 232.1 cm³; (14)Molar Volume: 649.3 cm³; (15)Surface Tension: 70.4 dyne/cm; (16)Density: 1.54 g/cm³.

You can still convert the following datas into molecular structure:
(1)Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
(2)InChI: InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32?,36-/m1/s1
(3)InChIKey: MNBKLUUYKPBKDU-TZIIWEFPSA-N

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