Coenzyme A

enlarge

Systematic / IUPAC Name: [5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl diphosphate

ID: Reference377

Other Names: Aluzime;
Coalip;
HsCoA;
Lucina;
Coenzym A

Formula: C21H36N7O16P3S

Class: Endogenous Metabolites

Spectral Data

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

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 275
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI
Analyzers FT
Last Modification 1/13/2015 7:50:23 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChI Key RGJOEKWQDUBAIZ-IBOSZNHHSA-N
Canonical SMILES O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
CAS 85610
Splash
Other Names Aluzime;
Coalip;
HsCoA;
Lucina;
Coenzym A;
Thiol-CoA

In Other Databases

KEGG C00010
PubChem 87642
ChemIDPlus 018439242
Wikipedia Coenzyme A
ChEMBL CHEMBL1213327
ChEBI CHEBI:15346
ChemSpider 79067