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3130-72-1

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Basic Information
CAS No.: 3130-72-1
Name: MYRISTOYL COENZYME A MONOHYDRATE*
Molecular Structure:
Molecular Structure of 3130-72-1 (MYRISTOYL COENZYME A MONOHYDRATE*)
Formula: C35H62N7O17P3S
Molecular Weight: 977.889763
Synonyms: Coenzyme A, S-myristate (6CI, 7CI, 8CI);Myristoyl coenzyme A;Myristoyl-CoA;Myristyl coenzymeA;Myristyl-CoA;Tetradecanethioic acid, S-ester with coenzyme A;Tetradecanoylcoenzyme A;Tetradecanoyl-CoA;n-Tetradecanoyl-CoA;
Density: 1.58 g/cm3
Hazard Symbols: F
Safety: 22-24/25
PSA: 425.34000
LogP: 5.62760
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Specification

The Coenzyme A, S-tetradecanoate, with the CAS registry number of 3130-72-1, is also known as Tetradecanoyl-CoA. This chemical's molecular formula is C35H62N7O17P3S and molecular weight is 977.889763. What's more, its IUPAC name is 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] tetradecanethioate. In addition, it should be stored at 0 °C. Besides, the dust of this chemical can not be breathed. And you should avoid contacting with skin and eyes.

Physical properties about Coenzyme A, S-tetradecanoate are: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -3.09; (4)ACD/LogD (pH 7.4): -3.88; (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: 34; (12)Polar Surface Area: 312 Å2; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 222.88 cm3; (15)Molar Volume: 617.3 cm3; (16)Polarizability: 88.35×10-24 cm3; (17)Surface Tension: 72.8 dyne/cm; (18)Density: 1.58 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(ncnc12)N)[C@H](O)[C@@H]3OP(=O)(O)O)CCCCCCCCCCCCC
(2) InChI: InChI=1/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30?,34-/m1/s1
(3) InChIKey: DUAFKXOFBZQTQE-XVDJLSDJBQ