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Home Other Building Blocks Coenzyme A, S-decanoate

Coenzyme A, S-decanoate

CAS No.:
1264-57-9
Catalog Number:
AG000SQU
Molecular Formula:
C31H56N7O18P3S
Molecular Weight:
939.7987
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
1 week
United States
$199
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Product Description
Catalog Number:
AG000SQU
Chemical Name:
Coenzyme A, S-decanoate
CAS Number:
1264-57-9
Molecular Formula:
C31H56N7O18P3S
Molecular Weight:
939.7987
MDL Number:
MFCD00079131
IUPAC Name:
S-[2-[3-[[(2R)-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] decanethioate
InChI:
InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1
InChI Key:
CNKJPHSEFDPYDB-HSJNEKGZSA-N
SMILES:
CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O.O
Properties
Complexity:
1520  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
921.251g/mol
Formal Charge:
0
Heavy Atom Count:
59  
Hydrogen Bond Acceptor Count:
22  
Hydrogen Bond Donor Count:
9  
Isotope Atom Count:
0
Molecular Weight:
921.786g/mol
Monoisotopic Mass:
921.251g/mol
Rotatable Bond Count:
28  
Topological Polar Surface Area:
389A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.6  
Literature
Title Journal
Towards a systematic analysis of human short-chain dehydrogenases/reductases (SDR): Ligand identification and structure-activity relationships. Chemico-biological interactions 20150605
Mechanism of Vibrio cholerae autoinducer-1 biosynthesis. ACS chemical biology 20110415
Acyl coenzyme A esters differentially activate cardiac and beta-cell adenosine triphosphate-sensitive potassium channels in a side-chain length-specific manner. Metabolism: clinical and experimental 20031001
Properties