Butyryl-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] butanethioate

ID: Reference387

Other Names: Coenzyme A, S-butanoate;
Butanoyl-CoA;
Butanoyl-Coenzyme A;
S-Butyryl-CoA;
S-Butyryl-Coenzyme A

Formula: C25H42N7O17P3S

Class: Endogenous Metabolites

Spectral Data

Butyryl-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 373
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI
Analyzers FT
Last Modification 1/30/2015 2:13:55 PM
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Identificators

InChI InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1
InChI Key CRFNGMNYKDXRTN-CITAKDKDSA-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)CCC
CAS 2140489
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Other Names Coenzyme A, S-butanoate;
Butanoyl-CoA;
Butanoyl-Coenzyme A;
S-Butyryl-CoA;
S-Butyryl-Coenzyme A

In Other Databases

PubChem 122283
KEGG C00136
ChEBI CHEBI:15517
ChemSpider 260; 21232400; 21233018; 21238714; 21238848; 21403036
Wikipedia Butyryl-CoA
HMDb HMDB01088
ChemIDPlus 002140489