Octanoyl-coenzyme A

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Systematic / 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] octanethioate

ID: Reference1387

Other Names: n-Octanoyl-CoA;
Capryloyl-CoA;
Capryloyl-coenzyme A;
Octanoyl-CoA;
9H-Purin-6-amine, 9-{5-O-[hydroxy({hydroxy[((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(1-oxooctyl)thio]ethyl}amino)propyl]amino}butyl)oxy]phosphinyl}oxy)phosphinyl]-3-O-phosphono-β-D-riboside

Formula: C29H50N7O17P3S

Class: Endogenous Metabolites

Spectral Data

Octanoyl-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 319
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI
Analyzers FT
Last Modification 10/18/2016 12:31:50 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
InChI Key KQMZYOXOBSXMII-CECATXLMSA-N
Canonical SMILES CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
CAS 1264524
Splash
Other Names n-Octanoyl-CoA;
Capryloyl-CoA;
Capryloyl-coenzyme A;
Octanoyl-CoA;
9H-Purin-6-amine, 9-{5-O-[hydroxy({hydroxy[((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(1-oxooctyl)thio]ethyl}amino)propyl]amino}butyl)oxy]phosphinyl}oxy)phosphinyl]-3-O-phosphono-β-D-riboside ;
Octylyl-coenzyme A

In Other Databases

Wikipedia Octanoyl-CoA
PubChem 445344
ChEBI CHEBI:15533
ChemSpider 393007
KEGG C01944