Decanoyl-coenzyme A

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Systematic / IUPAC Name: S-[2-[3-[[4-[[[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

ID: Reference385

Other Names: Coenzyme A, S-decanoate;
Decanoyl-CoA;
Capryl-CoA;
Capryl-Coenzyme A

Formula: C31H54N7O17P3S

Class: Endogenous Metabolites

Spectral Data

Decanoyl-coenzyme A mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 342
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI
Analyzers FT
Last Modification 1/15/2015 9:50:18 AM
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Identificators

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
Canonical SMILES O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCC
CAS 1264579
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Other Names Coenzyme A, S-decanoate;
Decanoyl-CoA;
Capryl-CoA;
Capryl-Coenzyme A

In Other Databases

KEGG C05274
ChemSpider 144473
PubChem 164800
ChemIDPlus 001264579
ChEBI CHEBI:28493