CAS 1264-57-9 | Coenzyme A, S-decanoate | CAS Number 1264-57-9

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1264-57-9 | Coenzyme A, S-decanoate

CAS No: 1264-57-9 Catalog No: AG000SQU MDL No:MFCD00166975

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:

MFCD00166975

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:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

921.251g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

921.786g/mol

Monoisotopic Mass:

921.251g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

389A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

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